6-[7-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaen-6-yl)naphthalen-2-yl]phenanthro[9,10-b]pyrazine

C40H22N2S — CID 171057214

IUPAC6-[7-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaen-6-yl)naphthalen-2-yl]phenanthro[9,10-b]pyrazine
SMILESc1cc2cc(-c3ccc4ccc(-c5ccc6c7ccccc7c7nccnc7c6c5)cc4c3)c3cccc4sc(c1)c2c43
InChIInChI=1S/C40H22N2S/c1-2-7-32-29(6-1)30-16-15-25(21-34(30)40-39(32)41-17-18-42-40)24-13-11-23-12-14-26(20-28(23)19-24)33-22-27-5-3-9-35-37(27)38-31(33)8-4-10-36(38)43-35/h1-22H
InChIKeyLDNQDXLDNMAZAC-UHFFFAOYSA-N
MW562.70 g/mol
LogP11.38
Rot. Bonds2

About 6-[7-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaen-6-yl)naphthalen-2-yl]phenanthro[9,10-b]pyrazine

6-[7-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaen-6-yl)naphthalen-2-yl]phenanthro[9,10-b]pyrazine (PubChem CID 171057214) has the molecular formula C40H22N2S and a molecular weight of 562.70 g/mol. Its IUPAC name is 6-[7-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaen-6-yl)naphthalen-2-yl]phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name6-[7-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaen-6-yl)naphthalen-2-yl]phenanthro[9,10-b]pyrazine
PubChem CID171057214
Molecular FormulaC40H22N2S
Molecular Weight562.70 g/mol
Exact Mass562.15
IUPAC Name6-[7-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaen-6-yl)naphthalen-2-yl]phenanthro[9,10-b]pyrazine
SMILESc1cc2cc(-c3ccc4ccc(-c5ccc6c7ccccc7c7nccnc7c6c5)cc4c3)c3cccc4sc(c1)c2c43
InChIInChI=1S/C40H22N2S/c1-2-7-32-29(6-1)30-16-15-25(21-34(30)40-39(32)41-17-18-42-40)24-13-11-23-12-14-26(20-28(23)19-24)33-22-27-5-3-9-35-37(27)38-31(33)8-4-10-36(38)43-35/h1-22H
InChIKeyLDNQDXLDNMAZAC-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 6-[7-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaen-6-yl)naphthalen-2-yl]phenanthro[9,10-b]pyrazine with MolForge

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Related Compounds

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
6-[6-[6-(4-dibenzothiophen-4-ylphenyl)naphthalen-2-yl]naphthalen-2-yl]phenanthro[9,10-b]pyrazine
CID 129063325
7,10-bis[3-(3-phenanthren-1-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
CID 168745164
10-(3-dibenzothiophen-2-ylphenyl)phenanthro[9,10-b]pyrazine
CID 88858573
4-(7-benzo[e]pyren-4-ylnaphthalen-2-yl)benzo[e]pyrene
CID 59805106
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
7,10-bis[3-(3-dibenzothiophen-3-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
CID 168745295
6-[3-[3-(5-dibenzothiophen-4-ylnaphthalen-1-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063415
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-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]-1,3,5-triazine
CID 167167244
4-(7-pyren-4-ylnaphthalen-2-yl)pyrene
CID 59805090
5-[4-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]phenyl]-1,10-phenanthroline
CID 167410663

Frequently Asked Questions

What is the IUPAC name of 6-[7-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaen-6-yl)naphthalen-2-yl]phenanthro[9,10-b]pyrazine?
The IUPAC name of 6-[7-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaen-6-yl)naphthalen-2-yl]phenanthro[9,10-b]pyrazine (CID 171057214) is 6-[7-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaen-6-yl)naphthalen-2-yl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 6-[7-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaen-6-yl)naphthalen-2-yl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for 6-[7-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaen-6-yl)naphthalen-2-yl]phenanthro[9,10-b]pyrazine is c1cc2cc(-c3ccc4ccc(-c5ccc6c7ccccc7c7nccnc7c6c5)cc4c3)c3cccc4sc(c1)c2c43.
What is the InChIKey of 6-[7-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaen-6-yl)naphthalen-2-yl]phenanthro[9,10-b]pyrazine?
The InChIKey is LDNQDXLDNMAZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N2S/c1-2-7-32-29(6-1)30-16-15-25(21-34(30)40-39(32)41-17-18-42-40)24-13-11-23-12-14-26(20-28(23)19-24)33-22-27-5-3-9-35-37(27)38-31(33)8-4-10-36(38)43-35/h1-22H.
What are the key properties of 6-[7-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaen-6-yl)naphthalen-2-yl]phenanthro[9,10-b]pyrazine?
6-[7-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaen-6-yl)naphthalen-2-yl]phenanthro[9,10-b]pyrazine 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 6-[7-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaen-6-yl)naphthalen-2-yl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 171057214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).