N,N-bis(9,9-dimethylfluoren-4-yl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)quinazolin-4-amine;N-(9,9-dimethylfluoren-4-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)-N-(4-phenylphenyl)quinazolin-4-amine;N-(9,9-dimethylfluoren-4-yl)-N-(4-phenylphenyl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)quinazolin-4-amine

C176H121N13S2 — CID 158996403

IUPACN,N-bis(9,9-dimethylfluoren-4-yl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)quinazolin-4-amine;N-(9,9-dimethylfluoren-4-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)-N-(4-phenylphenyl)quinazolin-4-amine;N-(9,9-dimethylfluoren-4-yl)-N-(4-phenylphenyl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)quinazolin-4-amine
SMILESCC1(C)c2ccccc2-c2c(N(c3ccc(-c4ccccc4)cc3)c3nc(-n4c5ccccc5c5c6ccccc6c6c7ccccc7sc6c54)nc4ccccc34)cccc21.CC1(C)c2ccccc2-c2c(N(c3ccc(-c4ccccc4)cc3)c3nc(-n4c5ccccc5c5ccc6c(c7ccccc7n6-c6ccccc6)c54)nc4ccccc34)cccc21.CC1(C)c2ccccc2-c2c(N(c3cccc4c3-c3ccccc3C4(C)C)c3nc(-n4c5ccccc5c5c6ccccc6c6c7ccccc7sc6c54)nc4ccccc34)cccc21
InChIInChI=1S/C60H42N4S.C59H41N5.C57H38N4S/c1-59(2)42-26-12-7-21-37(42)53-44(59)28-17-32-48(53)63(49-33-18-29-45-54(49)38-22-8-13-27-43(38)60(45,3)4)57-39-23-9-14-30-46(39)61-58(62-57)64-47-31-15-10-24-40(47)51-35-19-5-6-20-36(35)52-41-25-11-16-34-50(41)65-56(52)55(51)64;1-59(2)47-26-13-9-23-44(47)54-48(59)27-17-31-52(54)63(41-34-32-39(33-35-41)38-18-5-3-6-19-38)57-45-24-10-14-28-49(45)60-58(61-57)64-50-29-15-11-22-42(50)43-36-37-53-55(56(43)64)46-25-12-16-30-51(46)62(53)40-20-7-4-8-21-40;1-57(2)44-25-12-8-21-40(44)52-45(57)26-16-29-48(52)60(37-33-31-36(32-34-37)35-17-4-3-5-18-35)55-41-22-9-13-27-46(41)58-56(59-55)61-47-28-14-10-23-42(47)50-38-19-6-7-20-39(38)51-43-24-11-15-30-49(43)62-54(51)53(50)61/h5-34H,1-4H3;3-37H,1-2H3;3-34H,1-2H3
InChIKeyJQUFADMWSYNRGG-UHFFFAOYSA-N
MW2482.13 g/mol
LogP47.29
Rot. Bonds15

About N,N-bis(9,9-dimethylfluoren-4-yl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)quinazolin-4-amine;N-(9,9-dimethylfluoren-4-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)-N-(4-phenylphenyl)quinazolin-4-amine;N-(9,9-dimethylfluoren-4-yl)-N-(4-phenylphenyl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)quinazolin-4-amine

N,N-bis(9,9-dimethylfluoren-4-yl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)quinazolin-4-amine;N-(9,9-dimethylfluoren-4-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)-N-(4-phenylphenyl)quinazolin-4-amine;N-(9,9-dimethylfluoren-4-yl)-N-(4-phenylphenyl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)quinazolin-4-amine (PubChem CID 158996403) has the molecular formula C176H121N13S2 and a molecular weight of 2482.13 g/mol. Its IUPAC name is N,N-bis(9,9-dimethylfluoren-4-yl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)quinazolin-4-amine;N-(9,9-dimethylfluoren-4-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)-N-(4-phenylphenyl)quinazolin-4-amine;N-(9,9-dimethylfluoren-4-yl)-N-(4-phenylphenyl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)quinazolin-4-amine.

Molecular Properties

Compound NameN,N-bis(9,9-dimethylfluoren-4-yl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)quinazolin-4-amine;N-(9,9-dimethylfluoren-4-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)-N-(4-phenylphenyl)quinazolin-4-amine;N-(9,9-dimethylfluoren-4-yl)-N-(4-phenylphenyl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)quinazolin-4-amine
PubChem CID158996403
Molecular FormulaC176H121N13S2
Molecular Weight2482.13 g/mol
Exact Mass2479.93
IUPAC NameN,N-bis(9,9-dimethylfluoren-4-yl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)quinazolin-4-amine;N-(9,9-dimethylfluoren-4-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)-N-(4-phenylphenyl)quinazolin-4-amine;N-(9,9-dimethylfluoren-4-yl)-N-(4-phenylphenyl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)quinazolin-4-amine
SMILESCC1(C)c2ccccc2-c2c(N(c3ccc(-c4ccccc4)cc3)c3nc(-n4c5ccccc5c5c6ccccc6c6c7ccccc7sc6c54)nc4ccccc34)cccc21.CC1(C)c2ccccc2-c2c(N(c3ccc(-c4ccccc4)cc3)c3nc(-n4c5ccccc5c5ccc6c(c7ccccc7n6-c6ccccc6)c54)nc4ccccc34)cccc21.CC1(C)c2ccccc2-c2c(N(c3cccc4c3-c3ccccc3C4(C)C)c3nc(-n4c5ccccc5c5c6ccccc6c6c7ccccc7sc6c54)nc4ccccc34)cccc21
InChIInChI=1S/C60H42N4S.C59H41N5.C57H38N4S/c1-59(2)42-26-12-7-21-37(42)53-44(59)28-17-32-48(53)63(49-33-18-29-45-54(49)38-22-8-13-27-43(38)60(45,3)4)57-39-23-9-14-30-46(39)61-58(62-57)64-47-31-15-10-24-40(47)51-35-19-5-6-20-36(35)52-41-25-11-16-34-50(41)65-56(52)55(51)64;1-59(2)47-26-13-9-23-44(47)54-48(59)27-17-31-52(54)63(41-34-32-39(33-35-41)38-18-5-3-6-19-38)57-45-24-10-14-28-49(45)60-58(61-57)64-50-29-15-11-22-42(50)43-36-37-53-55(56(43)64)46-25-12-16-30-51(46)62(53)40-20-7-4-8-21-40;1-57(2)44-25-12-8-21-40(44)52-45(57)26-16-29-48(52)60(37-33-31-36(32-34-37)35-17-4-3-5-18-35)55-41-22-9-13-27-46(41)58-56(59-55)61-47-28-14-10-23-42(47)50-38-19-6-7-20-39(38)51-43-24-11-15-30-49(43)62-54(51)53(50)61/h5-34H,1-4H3;3-37H,1-2H3;3-34H,1-2H3
InChIKeyJQUFADMWSYNRGG-UHFFFAOYSA-N
XLogP47.29
TPSA106.78 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms191
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002482.13
LogP ≤ 547.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze N,N-bis(9,9-dimethylfluoren-4-yl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)quinazolin-4-amine;N-(9,9-dimethylfluoren-4-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)-N-(4-phenylphenyl)quinazolin-4-amine;N-(9,9-dimethylfluoren-4-yl)-N-(4-phenylphenyl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)quinazolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(9,9-dimethylfluoren-4-yl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)quinazolin-4-amine;N-(9,9-dimethylfluoren-4-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)-N-(4-phenylphenyl)quinazolin-4-amine;N-(9,9-dimethylfluoren-4-yl)-N-(4-phenylphenyl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)quinazolin-4-amine?
The IUPAC name of N,N-bis(9,9-dimethylfluoren-4-yl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)quinazolin-4-amine;N-(9,9-dimethylfluoren-4-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)-N-(4-phenylphenyl)quinazolin-4-amine;N-(9,9-dimethylfluoren-4-yl)-N-(4-phenylphenyl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)quinazolin-4-amine (CID 158996403) is N,N-bis(9,9-dimethylfluoren-4-yl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)quinazolin-4-amine;N-(9,9-dimethylfluoren-4-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)-N-(4-phenylphenyl)quinazolin-4-amine;N-(9,9-dimethylfluoren-4-yl)-N-(4-phenylphenyl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)quinazolin-4-amine.
What is the SMILES notation for N,N-bis(9,9-dimethylfluoren-4-yl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)quinazolin-4-amine;N-(9,9-dimethylfluoren-4-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)-N-(4-phenylphenyl)quinazolin-4-amine;N-(9,9-dimethylfluoren-4-yl)-N-(4-phenylphenyl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)quinazolin-4-amine?
The canonical SMILES for N,N-bis(9,9-dimethylfluoren-4-yl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)quinazolin-4-amine;N-(9,9-dimethylfluoren-4-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)-N-(4-phenylphenyl)quinazolin-4-amine;N-(9,9-dimethylfluoren-4-yl)-N-(4-phenylphenyl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)quinazolin-4-amine is CC1(C)c2ccccc2-c2c(N(c3ccc(-c4ccccc4)cc3)c3nc(-n4c5ccccc5c5c6ccccc6c6c7ccccc7sc6c54)nc4ccccc34)cccc21.CC1(C)c2ccccc2-c2c(N(c3ccc(-c4ccccc4)cc3)c3nc(-n4c5ccccc5c5ccc6c(c7ccccc7n6-c6ccccc6)c54)nc4ccccc34)cccc21.CC1(C)c2ccccc2-c2c(N(c3cccc4c3-c3ccccc3C4(C)C)c3nc(-n4c5ccccc5c5c6ccccc6c6c7ccccc7sc6c54)nc4ccccc34)cccc21.
What is the InChIKey of N,N-bis(9,9-dimethylfluoren-4-yl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)quinazolin-4-amine;N-(9,9-dimethylfluoren-4-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)-N-(4-phenylphenyl)quinazolin-4-amine;N-(9,9-dimethylfluoren-4-yl)-N-(4-phenylphenyl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)quinazolin-4-amine?
The InChIKey is JQUFADMWSYNRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H42N4S.C59H41N5.C57H38N4S/c1-59(2)42-26-12-7-21-37(42)53-44(59)28-17-32-48(53)63(49-33-18-29-45-54(49)38-22-8-13-27-43(38)60(45,3)4)57-39-23-9-14-30-46(39)61-58(62-57)64-47-31-15-10-24-40(47)51-35-19-5-6-20-36(35)52-41-25-11-16-34-50(41)65-56(52)55(51)64;1-59(2)47-26-13-9-23-44(47)54-48(59)27-17-31-52(54)63(41-34-32-39(33-35-41)38-18-5-3-6-19-38)57-45-24-10-14-28-49(45)60-58(61-57)64-50-29-15-11-22-42(50)43-36-37-53-55(56(43)64)46-25-12-16-30-51(46)62(53)40-20-7-4-8-21-40;1-57(2)44-25-12-8-21-40(44)52-45(57)26-16-29-48(52)60(37-33-31-36(32-34-37)35-17-4-3-5-18-35)55-41-22-9-13-27-46(41)58-56(59-55)61-47-28-14-10-23-42(47)50-38-19-6-7-20-39(38)51-43-24-11-15-30-49(43)62-54(51)53(50)61/h5-34H,1-4H3;3-37H,1-2H3;3-34H,1-2H3.
What are the key properties of N,N-bis(9,9-dimethylfluoren-4-yl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)quinazolin-4-amine;N-(9,9-dimethylfluoren-4-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)-N-(4-phenylphenyl)quinazolin-4-amine;N-(9,9-dimethylfluoren-4-yl)-N-(4-phenylphenyl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)quinazolin-4-amine?
N,N-bis(9,9-dimethylfluoren-4-yl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)quinazolin-4-amine;N-(9,9-dimethylfluoren-4-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)-N-(4-phenylphenyl)quinazolin-4-amine;N-(9,9-dimethylfluoren-4-yl)-N-(4-phenylphenyl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)quinazolin-4-amine has a molecular weight of 2482.13 g/mol, XLogP of 47.29, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(9,9-dimethylfluoren-4-yl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)quinazolin-4-amine;N-(9,9-dimethylfluoren-4-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)-N-(4-phenylphenyl)quinazolin-4-amine;N-(9,9-dimethylfluoren-4-yl)-N-(4-phenylphenyl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)quinazolin-4-amine is sourced from PubChem (CID 158996403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).