21-phenyl-3-[3-(4-phenylquinazolin-2-yl)phenyl]-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene

C46H28N4S — CID 118602452

IUPAC21-phenyl-3-[3-(4-phenylquinazolin-2-yl)phenyl]-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene
SMILESc1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5ccc6c(sc7c6c6ccccc6n7-c6ccccc6)c54)c3)nc3ccccc23)cc1
InChIInChI=1S/C46H28N4S/c1-3-14-29(15-4-1)42-35-21-7-10-23-38(35)47-45(48-42)30-16-13-19-32(28-30)49-39-24-11-8-20-33(39)34-26-27-37-41-36-22-9-12-25-40(36)50(31-17-5-2-6-18-31)46(41)51-44(37)43(34)49/h1-28H
InChIKeyXKFCZKYYWQTKDR-UHFFFAOYSA-N
MW668.83 g/mol
LogP12.37
Rot. Bonds4

About 21-phenyl-3-[3-(4-phenylquinazolin-2-yl)phenyl]-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene

21-phenyl-3-[3-(4-phenylquinazolin-2-yl)phenyl]-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene (PubChem CID 118602452) has the molecular formula C46H28N4S and a molecular weight of 668.83 g/mol. Its IUPAC name is 21-phenyl-3-[3-(4-phenylquinazolin-2-yl)phenyl]-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene.

Molecular Properties

Compound Name21-phenyl-3-[3-(4-phenylquinazolin-2-yl)phenyl]-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene
PubChem CID118602452
Molecular FormulaC46H28N4S
Molecular Weight668.83 g/mol
Exact Mass668.20
IUPAC Name21-phenyl-3-[3-(4-phenylquinazolin-2-yl)phenyl]-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene
SMILESc1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5ccc6c(sc7c6c6ccccc6n7-c6ccccc6)c54)c3)nc3ccccc23)cc1
InChIInChI=1S/C46H28N4S/c1-3-14-29(15-4-1)42-35-21-7-10-23-38(35)47-45(48-42)30-16-13-19-32(28-30)49-39-24-11-8-20-33(39)34-26-27-37-41-36-22-9-12-25-40(36)50(31-17-5-2-6-18-31)46(41)51-44(37)43(34)49/h1-28H
InChIKeyXKFCZKYYWQTKDR-UHFFFAOYSA-N
XLogP12.37
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.83
LogP ≤ 512.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 21-phenyl-3-[3-(4-phenylquinazolin-2-yl)phenyl]-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene with MolForge

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Related Compounds

12-[3-[6-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]-4-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]quinazolin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 126630940
18-phenyl-11-[3-[4-(2-phenylquinazolin-4-yl)phenyl]phenyl]-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
CID 130397981
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene
CID 118602430
3-(4,6-diphenylquinazolin-2-yl)-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;15-phenyl-3-(4-phenylquinazolin-2-yl)-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
CID 158270969
12-[3-(4-phenylquinazolin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole;12-[4-(4-phenylquinazolin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole;12-[3-(4-phenylquinazolin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 157438203
4-phenyl-15-[3-(4-phenylquinazolin-2-yl)phenyl]-24-oxa-4,15-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene
CID 126678197
12-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(4-phenylphenyl)-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 162701847
3-phenyl-10-[3-(4-phenylquinazolin-2-yl)phenyl]pyrrolo[3,2-a]carbazole
CID 90062504
10-(4-phenylphenyl)-15-[3-(4-phenylquinazolin-2-yl)phenyl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene
CID 135165986
15,25-diphenyl-23-[3-(4-phenylquinazolin-2-yl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,24-dodecaene
CID 163795414
3-(9-phenylcarbazol-2-yl)-9-[3-(4-phenylquinazolin-2-yl)phenyl]carbazole
CID 90129276
6-[3-(4-phenylquinazolin-2-yl)phenyl]-15-thia-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.017,26.018,23]octacosa-1(16),2(14),3,5(13),7,9,11,17(26),18,20,22,24,27-tridecaene
CID 163734665

Frequently Asked Questions

What is the IUPAC name of 21-phenyl-3-[3-(4-phenylquinazolin-2-yl)phenyl]-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene?
The IUPAC name of 21-phenyl-3-[3-(4-phenylquinazolin-2-yl)phenyl]-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene (CID 118602452) is 21-phenyl-3-[3-(4-phenylquinazolin-2-yl)phenyl]-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene.
What is the SMILES notation for 21-phenyl-3-[3-(4-phenylquinazolin-2-yl)phenyl]-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene?
The canonical SMILES for 21-phenyl-3-[3-(4-phenylquinazolin-2-yl)phenyl]-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene is c1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5ccc6c(sc7c6c6ccccc6n7-c6ccccc6)c54)c3)nc3ccccc23)cc1.
What is the InChIKey of 21-phenyl-3-[3-(4-phenylquinazolin-2-yl)phenyl]-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene?
The InChIKey is XKFCZKYYWQTKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4S/c1-3-14-29(15-4-1)42-35-21-7-10-23-38(35)47-45(48-42)30-16-13-19-32(28-30)49-39-24-11-8-20-33(39)34-26-27-37-41-36-22-9-12-25-40(36)50(31-17-5-2-6-18-31)46(41)51-44(37)43(34)49/h1-28H.
What are the key properties of 21-phenyl-3-[3-(4-phenylquinazolin-2-yl)phenyl]-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene?
21-phenyl-3-[3-(4-phenylquinazolin-2-yl)phenyl]-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene has a molecular weight of 668.83 g/mol, XLogP of 12.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 21-phenyl-3-[3-(4-phenylquinazolin-2-yl)phenyl]-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene is sourced from PubChem (CID 118602452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).