2-[6-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]phenanthro[9,10-d]pyrimidine

C40H22N2S — CID 171057182

IUPAC2-[6-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]phenanthro[9,10-d]pyrimidine
SMILESc1cc2ccc3ccc(-c4ccc5cc(-c6ncc7c8ccccc8c8ccccc8c7n6)ccc5c4)c4sc(c1)c2c34
InChIInChI=1S/C40H22N2S/c1-2-9-32-30(7-1)31-8-3-4-10-33(31)38-34(32)22-41-40(42-38)28-17-15-25-20-27(16-14-26(25)21-28)29-19-18-24-13-12-23-6-5-11-35-36(23)37(24)39(29)43-35/h1-22H
InChIKeyKZZRBDHDHONAFR-UHFFFAOYSA-N
MW562.70 g/mol
LogP11.38
Rot. Bonds2

About 2-[6-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]phenanthro[9,10-d]pyrimidine

2-[6-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]phenanthro[9,10-d]pyrimidine (PubChem CID 171057182) has the molecular formula C40H22N2S and a molecular weight of 562.70 g/mol. Its IUPAC name is 2-[6-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]phenanthro[9,10-d]pyrimidine.

Molecular Properties

Compound Name2-[6-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]phenanthro[9,10-d]pyrimidine
PubChem CID171057182
Molecular FormulaC40H22N2S
Molecular Weight562.70 g/mol
Exact Mass562.15
IUPAC Name2-[6-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]phenanthro[9,10-d]pyrimidine
SMILESc1cc2ccc3ccc(-c4ccc5cc(-c6ncc7c8ccccc8c8ccccc8c7n6)ccc5c4)c4sc(c1)c2c34
InChIInChI=1S/C40H22N2S/c1-2-9-32-30(7-1)31-8-3-4-10-33(31)38-34(32)22-41-40(42-38)28-17-15-25-20-27(16-14-26(25)21-28)29-19-18-24-13-12-23-6-5-11-35-36(23)37(24)39(29)43-35/h1-22H
InChIKeyKZZRBDHDHONAFR-UHFFFAOYSA-N
XLogP11.38
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.70
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[6-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]phenanthro[9,10-d]pyrimidine with MolForge

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Related Compounds

3-[7-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]phenanthro[9,10-b]pyrazine
CID 171057219
10-[7-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]phenanthro[9,10-b]pyrazine
CID 171057143
4-[6-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]benzo[f]isoquinoline
CID 171057150
2-(7-chrysen-6-ylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene
CID 171057157
2-naphthalen-2-yl-4-phenyl-6-[4-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)phenyl]-1,3,5-triazine
CID 171051434
2-(7-pyren-1-ylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene
CID 171057154
2-[7-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]-1,10-phenanthroline
CID 171057171
2-(4-naphthalen-2-ylphenyl)-4-phenyl-6-[3-(9-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine
CID 170214084
2-(3-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)-6-[6-(3-phenylphenyl)dibenzothiophen-1-yl]-1,3,5-triazine
CID 164808507
2-(3-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)-6-[6-(4-phenylphenyl)dibenzothiophen-1-yl]-1,3,5-triazine
CID 164808570
2-(3-chlorophenyl)phenanthro[9,10-d]pyrimidine
CID 121433910
8-[17-([1]benzothiolo[3,2-c]pyridin-8-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-[1]benzothiolo[3,2-c]pyridine
CID 139483993

Frequently Asked Questions

What is the IUPAC name of 2-[6-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]phenanthro[9,10-d]pyrimidine?
The IUPAC name of 2-[6-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]phenanthro[9,10-d]pyrimidine (CID 171057182) is 2-[6-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]phenanthro[9,10-d]pyrimidine.
What is the SMILES notation for 2-[6-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]phenanthro[9,10-d]pyrimidine?
The canonical SMILES for 2-[6-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]phenanthro[9,10-d]pyrimidine is c1cc2ccc3ccc(-c4ccc5cc(-c6ncc7c8ccccc8c8ccccc8c7n6)ccc5c4)c4sc(c1)c2c34.
What is the InChIKey of 2-[6-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]phenanthro[9,10-d]pyrimidine?
The InChIKey is KZZRBDHDHONAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N2S/c1-2-9-32-30(7-1)31-8-3-4-10-33(31)38-34(32)22-41-40(42-38)28-17-15-25-20-27(16-14-26(25)21-28)29-19-18-24-13-12-23-6-5-11-35-36(23)37(24)39(29)43-35/h1-22H.
What are the key properties of 2-[6-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]phenanthro[9,10-d]pyrimidine?
2-[6-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]phenanthro[9,10-d]pyrimidine has a molecular weight of 562.70 g/mol, XLogP of 11.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]phenanthro[9,10-d]pyrimidine is sourced from PubChem (CID 171057182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).