11-[7-[(S)-(4-cyclohexa-1,3-dien-1-ylphenyl)-(4-phenylphenyl)methyl]-9,9-dimethyl-4,4a-dihydrofluoren-3-yl]-3-oxa-19-thia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4,6,8,13,15,17-heptaene

C56H45NOS — CID 156559399

IUPAC11-[7-[(S)-(4-cyclohexa-1,3-dien-1-ylphenyl)-(4-phenylphenyl)methyl]-9,9-dimethyl-4,4a-dihydrofluoren-3-yl]-3-oxa-19-thia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4,6,8,13,15,17-heptaene
SMILESCC1(C)C2=CC=C(N3c4c(oc5ccccc45)C4Sc5ccccc5C43)CC2c2ccc([C@@H](c3ccc(C4=CC=CCC4)cc3)c3ccc(-c4ccccc4)cc3)cc21
InChIInChI=1S/C56H45NOS/c1-56(2)47-32-30-42(57-52-44-17-9-11-19-49(44)58-54(52)55-53(57)45-18-10-12-20-50(45)59-55)34-46(47)43-31-29-41(33-48(43)56)51(39-25-21-37(22-26-39)35-13-5-3-6-14-35)40-27-23-38(24-28-40)36-15-7-4-8-16-36/h3-7,9-15,17-33,46,51,53,55H,8,16,34H2,1-2H3/t46?,51-,53?,55?/m1/s1
InChIKeyHINVNPRSNJMGBF-BEPYGHRNSA-N
MW780.05 g/mol
LogP15.01
Rot. Bonds6

About 11-[7-[(S)-(4-cyclohexa-1,3-dien-1-ylphenyl)-(4-phenylphenyl)methyl]-9,9-dimethyl-4,4a-dihydrofluoren-3-yl]-3-oxa-19-thia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4,6,8,13,15,17-heptaene

11-[7-[(S)-(4-cyclohexa-1,3-dien-1-ylphenyl)-(4-phenylphenyl)methyl]-9,9-dimethyl-4,4a-dihydrofluoren-3-yl]-3-oxa-19-thia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4,6,8,13,15,17-heptaene (PubChem CID 156559399) has the molecular formula C56H45NOS and a molecular weight of 780.05 g/mol. Its IUPAC name is 11-[7-[(S)-(4-cyclohexa-1,3-dien-1-ylphenyl)-(4-phenylphenyl)methyl]-9,9-dimethyl-4,4a-dihydrofluoren-3-yl]-3-oxa-19-thia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4,6,8,13,15,17-heptaene.

Molecular Properties

Compound Name11-[7-[(S)-(4-cyclohexa-1,3-dien-1-ylphenyl)-(4-phenylphenyl)methyl]-9,9-dimethyl-4,4a-dihydrofluoren-3-yl]-3-oxa-19-thia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4,6,8,13,15,17-heptaene
PubChem CID156559399
Molecular FormulaC56H45NOS
Molecular Weight780.05 g/mol
Exact Mass779.32
IUPAC Name11-[7-[(S)-(4-cyclohexa-1,3-dien-1-ylphenyl)-(4-phenylphenyl)methyl]-9,9-dimethyl-4,4a-dihydrofluoren-3-yl]-3-oxa-19-thia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4,6,8,13,15,17-heptaene
SMILESCC1(C)C2=CC=C(N3c4c(oc5ccccc45)C4Sc5ccccc5C43)CC2c2ccc([C@@H](c3ccc(C4=CC=CCC4)cc3)c3ccc(-c4ccccc4)cc3)cc21
InChIInChI=1S/C56H45NOS/c1-56(2)47-32-30-42(57-52-44-17-9-11-19-49(44)58-54(52)55-53(57)45-18-10-12-20-50(45)59-55)34-46(47)43-31-29-41(33-48(43)56)51(39-25-21-37(22-26-39)35-13-5-3-6-14-35)40-27-23-38(24-28-40)36-15-7-4-8-16-36/h3-7,9-15,17-33,46,51,53,55H,8,16,34H2,1-2H3/t46?,51-,53?,55?/m1/s1
InChIKeyHINVNPRSNJMGBF-BEPYGHRNSA-N
XLogP15.01
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.05
LogP ≤ 515.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 11-[7-[(S)-(4-cyclohexa-1,3-dien-1-ylphenyl)-(4-phenylphenyl)methyl]-9,9-dimethyl-4,4a-dihydrofluoren-3-yl]-3-oxa-19-thia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4,6,8,13,15,17-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[7-[(S)-(4-cyclohexa-1,3-dien-1-ylphenyl)-(4-phenylphenyl)methyl]-9,9-dimethyl-4,4a-dihydrofluoren-3-yl]-3-oxa-19-thia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4,6,8,13,15,17-heptaene?
The IUPAC name of 11-[7-[(S)-(4-cyclohexa-1,3-dien-1-ylphenyl)-(4-phenylphenyl)methyl]-9,9-dimethyl-4,4a-dihydrofluoren-3-yl]-3-oxa-19-thia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4,6,8,13,15,17-heptaene (CID 156559399) is 11-[7-[(S)-(4-cyclohexa-1,3-dien-1-ylphenyl)-(4-phenylphenyl)methyl]-9,9-dimethyl-4,4a-dihydrofluoren-3-yl]-3-oxa-19-thia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4,6,8,13,15,17-heptaene.
What is the SMILES notation for 11-[7-[(S)-(4-cyclohexa-1,3-dien-1-ylphenyl)-(4-phenylphenyl)methyl]-9,9-dimethyl-4,4a-dihydrofluoren-3-yl]-3-oxa-19-thia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4,6,8,13,15,17-heptaene?
The canonical SMILES for 11-[7-[(S)-(4-cyclohexa-1,3-dien-1-ylphenyl)-(4-phenylphenyl)methyl]-9,9-dimethyl-4,4a-dihydrofluoren-3-yl]-3-oxa-19-thia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4,6,8,13,15,17-heptaene is CC1(C)C2=CC=C(N3c4c(oc5ccccc45)C4Sc5ccccc5C43)CC2c2ccc([C@@H](c3ccc(C4=CC=CCC4)cc3)c3ccc(-c4ccccc4)cc3)cc21.
What is the InChIKey of 11-[7-[(S)-(4-cyclohexa-1,3-dien-1-ylphenyl)-(4-phenylphenyl)methyl]-9,9-dimethyl-4,4a-dihydrofluoren-3-yl]-3-oxa-19-thia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4,6,8,13,15,17-heptaene?
The InChIKey is HINVNPRSNJMGBF-BEPYGHRNSA-N. The full InChI is InChI=1S/C56H45NOS/c1-56(2)47-32-30-42(57-52-44-17-9-11-19-49(44)58-54(52)55-53(57)45-18-10-12-20-50(45)59-55)34-46(47)43-31-29-41(33-48(43)56)51(39-25-21-37(22-26-39)35-13-5-3-6-14-35)40-27-23-38(24-28-40)36-15-7-4-8-16-36/h3-7,9-15,17-33,46,51,53,55H,8,16,34H2,1-2H3/t46?,51-,53?,55?/m1/s1.
What are the key properties of 11-[7-[(S)-(4-cyclohexa-1,3-dien-1-ylphenyl)-(4-phenylphenyl)methyl]-9,9-dimethyl-4,4a-dihydrofluoren-3-yl]-3-oxa-19-thia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4,6,8,13,15,17-heptaene?
11-[7-[(S)-(4-cyclohexa-1,3-dien-1-ylphenyl)-(4-phenylphenyl)methyl]-9,9-dimethyl-4,4a-dihydrofluoren-3-yl]-3-oxa-19-thia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4,6,8,13,15,17-heptaene has a molecular weight of 780.05 g/mol, XLogP of 15.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[7-[(S)-(4-cyclohexa-1,3-dien-1-ylphenyl)-(4-phenylphenyl)methyl]-9,9-dimethyl-4,4a-dihydrofluoren-3-yl]-3-oxa-19-thia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4,6,8,13,15,17-heptaene is sourced from PubChem (CID 156559399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).