11-[4-(9,9-dimethylfluoren-2-yl)-2-nitrophenyl]-8,14-dithia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C39H26N2O2S2 — CID 155419232

IUPAC11-[4-(9,9-dimethylfluoren-2-yl)-2-nitrophenyl]-8,14-dithia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(-c4cc5c6c(c4)Sc4ccccc4N6c4ccccc4S5)c([N+](=O)[O-])c3)cc21
InChIInChI=1S/C39H26N2O2S2/c1-39(2)29-10-4-3-9-27(29)28-18-16-23(19-30(28)39)24-15-17-26(33(20-24)41(42)43)25-21-36-38-37(22-25)45-35-14-8-6-12-32(35)40(38)31-11-5-7-13-34(31)44-36/h3-22H,1-2H3
InChIKeyIGASNYHALRRVJK-UHFFFAOYSA-N
MW618.78 g/mol
LogP11.63
Rot. Bonds3

About 11-[4-(9,9-dimethylfluoren-2-yl)-2-nitrophenyl]-8,14-dithia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

11-[4-(9,9-dimethylfluoren-2-yl)-2-nitrophenyl]-8,14-dithia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 155419232) has the molecular formula C39H26N2O2S2 and a molecular weight of 618.78 g/mol. Its IUPAC name is 11-[4-(9,9-dimethylfluoren-2-yl)-2-nitrophenyl]-8,14-dithia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

Compound Name11-[4-(9,9-dimethylfluoren-2-yl)-2-nitrophenyl]-8,14-dithia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
PubChem CID155419232
Molecular FormulaC39H26N2O2S2
Molecular Weight618.78 g/mol
Exact Mass618.14
IUPAC Name11-[4-(9,9-dimethylfluoren-2-yl)-2-nitrophenyl]-8,14-dithia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(-c4cc5c6c(c4)Sc4ccccc4N6c4ccccc4S5)c([N+](=O)[O-])c3)cc21
InChIInChI=1S/C39H26N2O2S2/c1-39(2)29-10-4-3-9-27(29)28-18-16-23(19-30(28)39)24-15-17-26(33(20-24)41(42)43)25-21-36-38-37(22-25)45-35-14-8-6-12-32(35)40(38)31-11-5-7-13-34(31)44-36/h3-22H,1-2H3
InChIKeyIGASNYHALRRVJK-UHFFFAOYSA-N
XLogP11.63
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.78
LogP ≤ 511.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-[4-(9,9-dimethylfluoren-2-yl)-2-nitrophenyl]-8,14-dithia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The IUPAC name of 11-[4-(9,9-dimethylfluoren-2-yl)-2-nitrophenyl]-8,14-dithia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 155419232) is 11-[4-(9,9-dimethylfluoren-2-yl)-2-nitrophenyl]-8,14-dithia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.
What is the SMILES notation for 11-[4-(9,9-dimethylfluoren-2-yl)-2-nitrophenyl]-8,14-dithia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The canonical SMILES for 11-[4-(9,9-dimethylfluoren-2-yl)-2-nitrophenyl]-8,14-dithia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is CC1(C)c2ccccc2-c2ccc(-c3ccc(-c4cc5c6c(c4)Sc4ccccc4N6c4ccccc4S5)c([N+](=O)[O-])c3)cc21.
What is the InChIKey of 11-[4-(9,9-dimethylfluoren-2-yl)-2-nitrophenyl]-8,14-dithia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The InChIKey is IGASNYHALRRVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26N2O2S2/c1-39(2)29-10-4-3-9-27(29)28-18-16-23(19-30(28)39)24-15-17-26(33(20-24)41(42)43)25-21-36-38-37(22-25)45-35-14-8-6-12-32(35)40(38)31-11-5-7-13-34(31)44-36/h3-22H,1-2H3.
What are the key properties of 11-[4-(9,9-dimethylfluoren-2-yl)-2-nitrophenyl]-8,14-dithia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
11-[4-(9,9-dimethylfluoren-2-yl)-2-nitrophenyl]-8,14-dithia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 618.78 g/mol, XLogP of 11.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(9,9-dimethylfluoren-2-yl)-2-nitrophenyl]-8,14-dithia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 155419232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).