18-[5-(4-phenylquinazolin-2-yl)pyrido[4,3-b]indol-8-yl]-9-thia-19-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene

C48H27N5S — CID 145067420

IUPAC18-[5-(4-phenylquinazolin-2-yl)pyrido[4,3-b]indol-8-yl]-9-thia-19-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
SMILESc1ccc(-c2nc(-n3c4ccncc4c4cc(-c5nc6ccccc6c6c5c5ccccc5c5sc7ccccc7c56)ccc43)nc3ccccc23)cc1
InChIInChI=1S/C48H27N5S/c1-2-12-28(13-3-1)45-33-17-7-10-20-38(33)51-48(52-45)53-39-23-22-29(26-35(39)36-27-49-25-24-40(36)53)46-43-30-14-4-5-15-31(30)47-44(34-18-8-11-21-41(34)54-47)42(43)32-16-6-9-19-37(32)50-46/h1-27H
InChIKeyPQBPDUNNIJVWDV-UHFFFAOYSA-N
MW705.85 g/mol
LogP12.68
Rot. Bonds3

About 18-[5-(4-phenylquinazolin-2-yl)pyrido[4,3-b]indol-8-yl]-9-thia-19-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene

18-[5-(4-phenylquinazolin-2-yl)pyrido[4,3-b]indol-8-yl]-9-thia-19-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene (PubChem CID 145067420) has the molecular formula C48H27N5S and a molecular weight of 705.85 g/mol. Its IUPAC name is 18-[5-(4-phenylquinazolin-2-yl)pyrido[4,3-b]indol-8-yl]-9-thia-19-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene.

Molecular Properties

Compound Name18-[5-(4-phenylquinazolin-2-yl)pyrido[4,3-b]indol-8-yl]-9-thia-19-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
PubChem CID145067420
Molecular FormulaC48H27N5S
Molecular Weight705.85 g/mol
Exact Mass705.20
IUPAC Name18-[5-(4-phenylquinazolin-2-yl)pyrido[4,3-b]indol-8-yl]-9-thia-19-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
SMILESc1ccc(-c2nc(-n3c4ccncc4c4cc(-c5nc6ccccc6c6c5c5ccccc5c5sc7ccccc7c56)ccc43)nc3ccccc23)cc1
InChIInChI=1S/C48H27N5S/c1-2-12-28(13-3-1)45-33-17-7-10-20-38(33)51-48(52-45)53-39-23-22-29(26-35(39)36-27-49-25-24-40(36)53)46-43-30-14-4-5-15-31(30)47-44(34-18-8-11-21-41(34)54-47)42(43)32-16-6-9-19-37(32)50-46/h1-27H
InChIKeyPQBPDUNNIJVWDV-UHFFFAOYSA-N
XLogP12.68
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.85
LogP ≤ 512.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 18-[5-(4-phenylquinazolin-2-yl)pyrido[4,3-b]indol-8-yl]-9-thia-19-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene with MolForge

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Related Compounds

3-(4-phenylquinazolin-2-yl)-24-thia-3,7-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
CID 134361451
24-(3-phenylphenyl)-20-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-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(23),19,21-undecaene
CID 130452319
24-[5-(4-phenylquinazolin-2-yl)pyrido[3,2-b]indol-7-yl]-9-thia-25-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 126702222
15-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 126702033
9-(4-phenylquinazolin-2-yl)-18,21-dithia-9,23,25-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 138640633
10-dibenzothiophen-4-yl-7-[4-(4-phenylphenyl)quinazolin-2-yl]benzo[c]carbazole
CID 168730639
11-(3-dibenzothiophen-4-ylcarbazol-9-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 138513319
9-(4-phenylquinazolin-2-yl)-18,24-dithia-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(31),25,27,29-tetradecaene
CID 146610266
22-(4-phenylquinazolin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
CID 122466175
9-[4-(4-phenylphenyl)quinazolin-2-yl]-18,21-dithia-9,23-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene
CID 138639881
4-naphthalen-2-yl-2-[14-(4-phenylquinazolin-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 147865952
5-dibenzothiophen-2-yl-7-[4-(4-phenylphenyl)quinazolin-2-yl]benzo[c]carbazole
CID 122692448

Frequently Asked Questions

What is the IUPAC name of 18-[5-(4-phenylquinazolin-2-yl)pyrido[4,3-b]indol-8-yl]-9-thia-19-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?
The IUPAC name of 18-[5-(4-phenylquinazolin-2-yl)pyrido[4,3-b]indol-8-yl]-9-thia-19-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene (CID 145067420) is 18-[5-(4-phenylquinazolin-2-yl)pyrido[4,3-b]indol-8-yl]-9-thia-19-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene.
What is the SMILES notation for 18-[5-(4-phenylquinazolin-2-yl)pyrido[4,3-b]indol-8-yl]-9-thia-19-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?
The canonical SMILES for 18-[5-(4-phenylquinazolin-2-yl)pyrido[4,3-b]indol-8-yl]-9-thia-19-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene is c1ccc(-c2nc(-n3c4ccncc4c4cc(-c5nc6ccccc6c6c5c5ccccc5c5sc7ccccc7c56)ccc43)nc3ccccc23)cc1.
What is the InChIKey of 18-[5-(4-phenylquinazolin-2-yl)pyrido[4,3-b]indol-8-yl]-9-thia-19-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?
The InChIKey is PQBPDUNNIJVWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27N5S/c1-2-12-28(13-3-1)45-33-17-7-10-20-38(33)51-48(52-45)53-39-23-22-29(26-35(39)36-27-49-25-24-40(36)53)46-43-30-14-4-5-15-31(30)47-44(34-18-8-11-21-41(34)54-47)42(43)32-16-6-9-19-37(32)50-46/h1-27H.
What are the key properties of 18-[5-(4-phenylquinazolin-2-yl)pyrido[4,3-b]indol-8-yl]-9-thia-19-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?
18-[5-(4-phenylquinazolin-2-yl)pyrido[4,3-b]indol-8-yl]-9-thia-19-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene has a molecular weight of 705.85 g/mol, XLogP of 12.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[5-(4-phenylquinazolin-2-yl)pyrido[4,3-b]indol-8-yl]-9-thia-19-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene is sourced from PubChem (CID 145067420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).