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

C48H27N5S — CID 126702222

IUPAC24-[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
SMILESc1ccc(-c2nc(-n3c4cc(-c5nc6c(c7ccccc57)c5ccccc5c5sc7ccccc7c65)ccc4c4ncccc43)nc3ccccc23)cc1
InChIInChI=1S/C48H27N5S/c1-2-13-28(14-3-1)43-34-19-8-10-21-37(34)50-48(52-43)53-38-22-12-26-49-45(38)35-25-24-29(27-39(35)53)44-32-17-6-4-15-30(32)41-31-16-5-7-18-33(31)47-42(46(41)51-44)36-20-9-11-23-40(36)54-47/h1-27H
InChIKeyACSHYZIRUFKMAT-UHFFFAOYSA-N
MW705.85 g/mol
LogP12.68
Rot. Bonds3

About 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

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 (PubChem CID 126702222) has the molecular formula C48H27N5S and a molecular weight of 705.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name24-[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
PubChem CID126702222
Molecular FormulaC48H27N5S
Molecular Weight705.85 g/mol
Exact Mass705.20
IUPAC Name24-[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
SMILESc1ccc(-c2nc(-n3c4cc(-c5nc6c(c7ccccc57)c5ccccc5c5sc7ccccc7c65)ccc4c4ncccc43)nc3ccccc23)cc1
InChIInChI=1S/C48H27N5S/c1-2-13-28(14-3-1)43-34-19-8-10-21-37(34)50-48(52-43)53-38-22-12-26-49-45(38)35-25-24-29(27-39(35)53)44-32-17-6-4-15-30(32)41-31-16-5-7-18-33(31)47-42(46(41)51-44)36-20-9-11-23-40(36)54-47/h1-27H
InChIKeyACSHYZIRUFKMAT-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 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 with MolForge

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Related Compounds

3-(4-phenylquinazolin-2-yl)-24-thia-3,8,12-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4(9),5,7,10,12,14,16,18,20,22-undecaene
CID 134361309
5-phenyl-7-[9-(4-phenylquinazolin-2-yl)carbazol-4-yl]pyrido[3,2-b]indole
CID 129221822
24-(4-phenylquinazolin-2-yl)-3-thia-12,15,24-triazahexacyclo[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-undecaene
CID 122523947
12-(4-phenylquinazolin-2-yl)-9-thia-12,25,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1(28),2(10),3,5,7,11(19),13,15,17,20,22,24,26-tridecaene
CID 134361467
3-[4-[4-(4-phenylphenyl)phenyl]quinazolin-2-yl]-24-thia-3,5-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 134361361
20-(9-phenylcarbazol-3-yl)-24-(4-phenylquinazolin-2-yl)-3-thia-8,24-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(23),19,21-undecaene
CID 134361608
24-[4-(9-phenylcarbazol-2-yl)quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 152931087
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
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
24-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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 126702219
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
18-(4-phenylquinazolin-2-yl)-9,27-dithia-7,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaene
CID 138640060

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc(-n3c4cc(-c5nc6c(c7ccccc57)c5ccccc5c5sc7ccccc7c65)ccc4c4ncccc43)nc3ccccc23)cc1.
What is the InChIKey of 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?
The InChIKey is ACSHYZIRUFKMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27N5S/c1-2-13-28(14-3-1)43-34-19-8-10-21-37(34)50-48(52-43)53-38-22-12-26-49-45(38)35-25-24-29(27-39(35)53)44-32-17-6-4-15-30(32)41-31-16-5-7-18-33(31)47-42(46(41)51-44)36-20-9-11-23-40(36)54-47/h1-27H.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 126702222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).