16-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)-20-(11-phenylbenzo[a]carbazol-5-yl)-12-thia-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene

C64H38N4S — CID 134224762

IUPAC16-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)-20-(11-phenylbenzo[a]carbazol-5-yl)-12-thia-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene
SMILESc1ccc(-c2cc(-c3cccc4ccccc34)nc(-n3c4ccc(-c5cc6c7ccccc7n(-c7ccccc7)c6c6ccccc56)cc4c4cc5c(cc43)sc3ccc4ccccc4c35)n2)cc1
InChIInChI=1S/C64H38N4S/c1-3-18-41(19-4-1)55-37-56(47-28-15-20-39-16-7-9-23-44(39)47)66-64(65-55)68-58-32-30-42(34-51(58)52-36-54-61(38-59(52)68)69-60-33-31-40-17-8-10-24-45(40)62(54)60)50-35-53-48-26-13-14-29-57(48)67(43-21-5-2-6-22-43)63(53)49-27-12-11-25-46(49)50/h1-38H
InChIKeyPXTBJQKQQUTLCV-UHFFFAOYSA-N
MW895.10 g/mol
LogP17.50
Rot. Bonds5

About 16-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)-20-(11-phenylbenzo[a]carbazol-5-yl)-12-thia-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene

16-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)-20-(11-phenylbenzo[a]carbazol-5-yl)-12-thia-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene (PubChem CID 134224762) has the molecular formula C64H38N4S and a molecular weight of 895.10 g/mol. Its IUPAC name is 16-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)-20-(11-phenylbenzo[a]carbazol-5-yl)-12-thia-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene.

Molecular Properties

Compound Name16-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)-20-(11-phenylbenzo[a]carbazol-5-yl)-12-thia-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene
PubChem CID134224762
Molecular FormulaC64H38N4S
Molecular Weight895.10 g/mol
Exact Mass894.28
IUPAC Name16-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)-20-(11-phenylbenzo[a]carbazol-5-yl)-12-thia-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene
SMILESc1ccc(-c2cc(-c3cccc4ccccc34)nc(-n3c4ccc(-c5cc6c7ccccc7n(-c7ccccc7)c6c6ccccc56)cc4c4cc5c(cc43)sc3ccc4ccccc4c35)n2)cc1
InChIInChI=1S/C64H38N4S/c1-3-18-41(19-4-1)55-37-56(47-28-15-20-39-16-7-9-23-44(39)47)66-64(65-55)68-58-32-30-42(34-51(58)52-36-54-61(38-59(52)68)69-60-33-31-40-17-8-10-24-45(40)62(54)60)50-35-53-48-26-13-14-29-57(48)67(43-21-5-2-6-22-43)63(53)49-27-12-11-25-46(49)50/h1-38H
InChIKeyPXTBJQKQQUTLCV-UHFFFAOYSA-N
XLogP17.50
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.10
LogP ≤ 517.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 16-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)-20-(11-phenylbenzo[a]carbazol-5-yl)-12-thia-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)-20-(11-phenylbenzo[a]carbazol-5-yl)-12-thia-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene?
The IUPAC name of 16-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)-20-(11-phenylbenzo[a]carbazol-5-yl)-12-thia-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene (CID 134224762) is 16-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)-20-(11-phenylbenzo[a]carbazol-5-yl)-12-thia-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene.
What is the SMILES notation for 16-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)-20-(11-phenylbenzo[a]carbazol-5-yl)-12-thia-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene?
The canonical SMILES for 16-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)-20-(11-phenylbenzo[a]carbazol-5-yl)-12-thia-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene is c1ccc(-c2cc(-c3cccc4ccccc34)nc(-n3c4ccc(-c5cc6c7ccccc7n(-c7ccccc7)c6c6ccccc56)cc4c4cc5c(cc43)sc3ccc4ccccc4c35)n2)cc1.
What is the InChIKey of 16-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)-20-(11-phenylbenzo[a]carbazol-5-yl)-12-thia-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene?
The InChIKey is PXTBJQKQQUTLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H38N4S/c1-3-18-41(19-4-1)55-37-56(47-28-15-20-39-16-7-9-23-44(39)47)66-64(65-55)68-58-32-30-42(34-51(58)52-36-54-61(38-59(52)68)69-60-33-31-40-17-8-10-24-45(40)62(54)60)50-35-53-48-26-13-14-29-57(48)67(43-21-5-2-6-22-43)63(53)49-27-12-11-25-46(49)50/h1-38H.
What are the key properties of 16-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)-20-(11-phenylbenzo[a]carbazol-5-yl)-12-thia-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene?
16-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)-20-(11-phenylbenzo[a]carbazol-5-yl)-12-thia-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene has a molecular weight of 895.10 g/mol, XLogP of 17.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)-20-(11-phenylbenzo[a]carbazol-5-yl)-12-thia-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene is sourced from PubChem (CID 134224762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).