15-methyl-5-[3-(10-phenylanthracen-9-yl)phenyl]-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene

C40H26N2S — CID 122469538

IUPAC15-methyl-5-[3-(10-phenylanthracen-9-yl)phenyl]-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene
SMILESCc1nc2cccc3c2n1-c1ccc(-c2cccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)c2)cc1S3
InChIInChI=1S/C40H26N2S/c1-25-41-34-19-10-20-36-40(34)42(25)35-22-21-28(24-37(35)43-36)27-13-9-14-29(23-27)39-32-17-7-5-15-30(32)38(26-11-3-2-4-12-26)31-16-6-8-18-33(31)39/h2-24H,1H3
InChIKeySATYYHFZCCTANT-UHFFFAOYSA-N
MW566.73 g/mol
LogP11.11
Rot. Bonds3

About 15-methyl-5-[3-(10-phenylanthracen-9-yl)phenyl]-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene

15-methyl-5-[3-(10-phenylanthracen-9-yl)phenyl]-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene (PubChem CID 122469538) has the molecular formula C40H26N2S and a molecular weight of 566.73 g/mol. Its IUPAC name is 15-methyl-5-[3-(10-phenylanthracen-9-yl)phenyl]-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene.

Molecular Properties

Compound Name15-methyl-5-[3-(10-phenylanthracen-9-yl)phenyl]-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene
PubChem CID122469538
Molecular FormulaC40H26N2S
Molecular Weight566.73 g/mol
Exact Mass566.18
IUPAC Name15-methyl-5-[3-(10-phenylanthracen-9-yl)phenyl]-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene
SMILESCc1nc2cccc3c2n1-c1ccc(-c2cccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)c2)cc1S3
InChIInChI=1S/C40H26N2S/c1-25-41-34-19-10-20-36-40(34)42(25)35-22-21-28(24-37(35)43-36)27-13-9-14-29(23-27)39-32-17-7-5-15-30(32)38(26-11-3-2-4-12-26)31-16-6-8-18-33(31)39/h2-24H,1H3
InChIKeySATYYHFZCCTANT-UHFFFAOYSA-N
XLogP11.11
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.73
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

15-methyl-5-(10-phenylanthracen-9-yl)-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene
CID 122469516
5-benzo[h]quinolin-5-yl-15-methyl-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene
CID 122469553
15-methyl-5-perylen-3-yl-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene
CID 122469548
15-methyl-8-phenyl-5-[10-(3-phenylphenyl)anthracen-9-yl]-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene
CID 122492677
15-methyl-8-phenyl-5-[10-phenyl-9-(3-phenylphenyl)anthracen-2-yl]-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene
CID 122492696
2-methyl-1-[4-[10-[3-(4-phenylphenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole
CID 59408445
8,8,15-trimethyl-10-(10-phenylanthracen-9-yl)-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene
CID 122427001
1-[3-[10-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]-2-methylbenzimidazole
CID 170235619
1-[4-[10-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]-2-methylbenzimidazole
CID 58898414
5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-15-methyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene
CID 122492692
1-[4-[10-(2,5-diphenylphenyl)anthracen-9-yl]phenyl]-2-methylbenzimidazole
CID 139519792
2-methyl-1-[8-(2-methylbenzimidazol-1-yl)-10-(10-phenylanthracen-9-yl)anthracen-1-yl]benzimidazole
CID 155333103

Frequently Asked Questions

What is the IUPAC name of 15-methyl-5-[3-(10-phenylanthracen-9-yl)phenyl]-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene?
The IUPAC name of 15-methyl-5-[3-(10-phenylanthracen-9-yl)phenyl]-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene (CID 122469538) is 15-methyl-5-[3-(10-phenylanthracen-9-yl)phenyl]-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene.
What is the SMILES notation for 15-methyl-5-[3-(10-phenylanthracen-9-yl)phenyl]-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene?
The canonical SMILES for 15-methyl-5-[3-(10-phenylanthracen-9-yl)phenyl]-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene is Cc1nc2cccc3c2n1-c1ccc(-c2cccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)c2)cc1S3.
What is the InChIKey of 15-methyl-5-[3-(10-phenylanthracen-9-yl)phenyl]-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene?
The InChIKey is SATYYHFZCCTANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N2S/c1-25-41-34-19-10-20-36-40(34)42(25)35-22-21-28(24-37(35)43-36)27-13-9-14-29(23-27)39-32-17-7-5-15-30(32)38(26-11-3-2-4-12-26)31-16-6-8-18-33(31)39/h2-24H,1H3.
What are the key properties of 15-methyl-5-[3-(10-phenylanthracen-9-yl)phenyl]-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene?
15-methyl-5-[3-(10-phenylanthracen-9-yl)phenyl]-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene has a molecular weight of 566.73 g/mol, XLogP of 11.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-methyl-5-[3-(10-phenylanthracen-9-yl)phenyl]-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene is sourced from PubChem (CID 122469538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).