11-[4-(4-phenanthridin-3-ylnaphthalen-1-yl)phenyl]-20-thia-3,10-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene

C46H27N3S — CID 156514984

IUPAC11-[4-(4-phenanthridin-3-ylnaphthalen-1-yl)phenyl]-20-thia-3,10-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene
SMILESc1ccc2c(c1)cnc1cc(-c3ccc(-c4ccc(-c5cc6c7ccccc7sc6c6nc7ccccc7n56)cc4)c4ccccc34)ccc12
InChIInChI=1S/C46H27N3S/c1-2-10-32-31(9-1)27-47-41-25-30(21-22-37(32)41)34-24-23-33(35-11-3-4-12-36(34)35)28-17-19-29(20-18-28)43-26-39-38-13-5-8-16-44(38)50-45(39)46-48-40-14-6-7-15-42(40)49(43)46/h1-27H
InChIKeyBISCOJYQCOGYRA-UHFFFAOYSA-N
MW653.81 g/mol
LogP12.71
Rot. Bonds3

About 11-[4-(4-phenanthridin-3-ylnaphthalen-1-yl)phenyl]-20-thia-3,10-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene

11-[4-(4-phenanthridin-3-ylnaphthalen-1-yl)phenyl]-20-thia-3,10-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene (PubChem CID 156514984) has the molecular formula C46H27N3S and a molecular weight of 653.81 g/mol. Its IUPAC name is 11-[4-(4-phenanthridin-3-ylnaphthalen-1-yl)phenyl]-20-thia-3,10-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene.

Molecular Properties

Compound Name11-[4-(4-phenanthridin-3-ylnaphthalen-1-yl)phenyl]-20-thia-3,10-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene
PubChem CID156514984
Molecular FormulaC46H27N3S
Molecular Weight653.81 g/mol
Exact Mass653.19
IUPAC Name11-[4-(4-phenanthridin-3-ylnaphthalen-1-yl)phenyl]-20-thia-3,10-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene
SMILESc1ccc2c(c1)cnc1cc(-c3ccc(-c4ccc(-c5cc6c7ccccc7sc6c6nc7ccccc7n56)cc4)c4ccccc34)ccc12
InChIInChI=1S/C46H27N3S/c1-2-10-32-31(9-1)27-47-41-25-30(21-22-37(32)41)34-24-23-33(35-11-3-4-12-36(34)35)28-17-19-29(20-18-28)43-26-39-38-13-5-8-16-44(38)50-45(39)46-48-40-14-6-7-15-42(40)49(43)46/h1-27H
InChIKeyBISCOJYQCOGYRA-UHFFFAOYSA-N
XLogP12.71
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.81
LogP ≤ 512.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 11-[4-(4-phenanthridin-3-ylnaphthalen-1-yl)phenyl]-20-thia-3,10-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

12-(4-phenanthridin-3-ylphenyl)-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(24),2(10),4,6,8,11,14,16,18,20,22-undecaene
CID 156515303
11-(4-phenanthridin-3-ylphenyl)-24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2,4,6,8,11,14(23),15,17,19,21-undecaene
CID 156514729
16-[4-[4-(4-phenanthridin-3-ylphenyl)naphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.021,30.023,28]dotriaconta-1(32),2(14),4,6,8,10,12,15,18(31),19,21,23,25,27,29-pentadecaene
CID 156515057
16-[4-[4-(4-phenanthridin-3-ylphenyl)naphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene
CID 156515302
11-[4-[4-(4-benzo[h]quinolin-6-ylphenyl)naphthalen-1-yl]phenyl]-24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,11,14,16,18,20,22-undecaene
CID 156515032
11-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2,4,6,8,11,14(23),15,17,19,21-undecaene
CID 156515240
12-[4-[4-[4-(9-phenylcarbazol-2-yl)phenyl]naphthalen-1-yl]phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(24),2(10),4,6,8,11,14,16,18,20,22-undecaene
CID 156515291
3-[4-[4-(4-benzo[h]quinolin-6-ylphenyl)naphthalen-1-yl]phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.020,25]octacosa-1(16),3,5(13),6,8,10,14,17(26),18,20,22,24,27-tridecaene
CID 156515192
12-[4-[4-(4-triphenylen-2-ylphenyl)naphthalen-1-yl]phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 156515368
11-[4-(9,9-diphenylfluoren-4-yl)phenyl]-20-thia-3,10-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene
CID 156514602
11-[4-[4-[4-(9-phenylcarbazol-3-yl)phenyl]naphthalen-1-yl]phenyl]-24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,11,14,16,18,20,22-undecaene
CID 156515028
11-[4-[4-(4-dibenzofuran-4-ylphenyl)naphthalen-1-yl]phenyl]-24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,11,14,16,18,20,22-undecaene
CID 156515027

Frequently Asked Questions

What is the IUPAC name of 11-[4-(4-phenanthridin-3-ylnaphthalen-1-yl)phenyl]-20-thia-3,10-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene?
The IUPAC name of 11-[4-(4-phenanthridin-3-ylnaphthalen-1-yl)phenyl]-20-thia-3,10-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene (CID 156514984) is 11-[4-(4-phenanthridin-3-ylnaphthalen-1-yl)phenyl]-20-thia-3,10-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene.
What is the SMILES notation for 11-[4-(4-phenanthridin-3-ylnaphthalen-1-yl)phenyl]-20-thia-3,10-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene?
The canonical SMILES for 11-[4-(4-phenanthridin-3-ylnaphthalen-1-yl)phenyl]-20-thia-3,10-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene is c1ccc2c(c1)cnc1cc(-c3ccc(-c4ccc(-c5cc6c7ccccc7sc6c6nc7ccccc7n56)cc4)c4ccccc34)ccc12.
What is the InChIKey of 11-[4-(4-phenanthridin-3-ylnaphthalen-1-yl)phenyl]-20-thia-3,10-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene?
The InChIKey is BISCOJYQCOGYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3S/c1-2-10-32-31(9-1)27-47-41-25-30(21-22-37(32)41)34-24-23-33(35-11-3-4-12-36(34)35)28-17-19-29(20-18-28)43-26-39-38-13-5-8-16-44(38)50-45(39)46-48-40-14-6-7-15-42(40)49(43)46/h1-27H.
What are the key properties of 11-[4-(4-phenanthridin-3-ylnaphthalen-1-yl)phenyl]-20-thia-3,10-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene?
11-[4-(4-phenanthridin-3-ylnaphthalen-1-yl)phenyl]-20-thia-3,10-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene has a molecular weight of 653.81 g/mol, XLogP of 12.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(4-phenanthridin-3-ylnaphthalen-1-yl)phenyl]-20-thia-3,10-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene is sourced from PubChem (CID 156514984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).