9-[5-[3-[(1Z)-buta-1,3-dienyl]indol-1-yl]-14,14-dimethyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-17-yl]carbazole

C45H32N2S — CID 88961565

IUPAC9-[5-[3-[(1Z)-buta-1,3-dienyl]indol-1-yl]-14,14-dimethyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-17-yl]carbazole
SMILESC=C/C=C\c1cn(-c2ccc3sc4ccc5c(c4c3c2)-c2ccc(-n3c4ccccc4c4ccccc43)cc2C5(C)C)c2ccccc12
InChIInChI=1S/C45H32N2S/c1-4-5-12-28-27-46(38-16-9-6-13-31(28)38)29-20-23-41-35(25-29)44-42(48-41)24-22-36-43(44)34-21-19-30(26-37(34)45(36,2)3)47-39-17-10-7-14-32(39)33-15-8-11-18-40(33)47/h4-27H,1H2,2-3H3/b12-5-
InChIKeyXBVZQVPFAUQDJC-XGICHPGQSA-N
MW632.83 g/mol
LogP12.60
Rot. Bonds4

About 9-[5-[3-[(1Z)-buta-1,3-dienyl]indol-1-yl]-14,14-dimethyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-17-yl]carbazole

9-[5-[3-[(1Z)-buta-1,3-dienyl]indol-1-yl]-14,14-dimethyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-17-yl]carbazole (PubChem CID 88961565) has the molecular formula C45H32N2S and a molecular weight of 632.83 g/mol. Its IUPAC name is 9-[5-[3-[(1Z)-buta-1,3-dienyl]indol-1-yl]-14,14-dimethyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-17-yl]carbazole.

Molecular Properties

Compound Name9-[5-[3-[(1Z)-buta-1,3-dienyl]indol-1-yl]-14,14-dimethyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-17-yl]carbazole
PubChem CID88961565
Molecular FormulaC45H32N2S
Molecular Weight632.83 g/mol
Exact Mass632.23
IUPAC Name9-[5-[3-[(1Z)-buta-1,3-dienyl]indol-1-yl]-14,14-dimethyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-17-yl]carbazole
SMILESC=C/C=C\c1cn(-c2ccc3sc4ccc5c(c4c3c2)-c2ccc(-n3c4ccccc4c4ccccc43)cc2C5(C)C)c2ccccc12
InChIInChI=1S/C45H32N2S/c1-4-5-12-28-27-46(38-16-9-6-13-31(28)38)29-20-23-41-35(25-29)44-42(48-41)24-22-36-43(44)34-21-19-30(26-37(34)45(36,2)3)47-39-17-10-7-14-32(39)33-15-8-11-18-40(33)47/h4-27H,1H2,2-3H3/b12-5-
InChIKeyXBVZQVPFAUQDJC-XGICHPGQSA-N
XLogP12.60
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.83
LogP ≤ 512.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9-[5-[3-[(1Z)-buta-1,3-dienyl]indol-1-yl]-14,14-dimethyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-17-yl]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[5-[3-[(1Z)-buta-1,3-dienyl]indol-1-yl]-14,14-dimethyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-17-yl]carbazole?
The IUPAC name of 9-[5-[3-[(1Z)-buta-1,3-dienyl]indol-1-yl]-14,14-dimethyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-17-yl]carbazole (CID 88961565) is 9-[5-[3-[(1Z)-buta-1,3-dienyl]indol-1-yl]-14,14-dimethyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-17-yl]carbazole.
What is the SMILES notation for 9-[5-[3-[(1Z)-buta-1,3-dienyl]indol-1-yl]-14,14-dimethyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-17-yl]carbazole?
The canonical SMILES for 9-[5-[3-[(1Z)-buta-1,3-dienyl]indol-1-yl]-14,14-dimethyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-17-yl]carbazole is C=C/C=C\c1cn(-c2ccc3sc4ccc5c(c4c3c2)-c2ccc(-n3c4ccccc4c4ccccc43)cc2C5(C)C)c2ccccc12.
What is the InChIKey of 9-[5-[3-[(1Z)-buta-1,3-dienyl]indol-1-yl]-14,14-dimethyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-17-yl]carbazole?
The InChIKey is XBVZQVPFAUQDJC-XGICHPGQSA-N. The full InChI is InChI=1S/C45H32N2S/c1-4-5-12-28-27-46(38-16-9-6-13-31(28)38)29-20-23-41-35(25-29)44-42(48-41)24-22-36-43(44)34-21-19-30(26-37(34)45(36,2)3)47-39-17-10-7-14-32(39)33-15-8-11-18-40(33)47/h4-27H,1H2,2-3H3/b12-5-.
What are the key properties of 9-[5-[3-[(1Z)-buta-1,3-dienyl]indol-1-yl]-14,14-dimethyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-17-yl]carbazole?
9-[5-[3-[(1Z)-buta-1,3-dienyl]indol-1-yl]-14,14-dimethyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-17-yl]carbazole has a molecular weight of 632.83 g/mol, XLogP of 12.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-[3-[(1Z)-buta-1,3-dienyl]indol-1-yl]-14,14-dimethyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-17-yl]carbazole is sourced from PubChem (CID 88961565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).