7-N-[9-(4-tert-butylphenyl)-4b,8a-dihydrocarbazol-3-yl]-17-N-[9-(4-tert-butylphenyl)carbazol-3-yl]-7-N,17-N-bis(4-fluorophenyl)-8,16-dimethyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine

C78H64F2N4O — CID 155041081

About 7-N-[9-(4-tert-butylphenyl)-4b,8a-dihydrocarbazol-3-yl]-17-N-[9-(4-tert-butylphenyl)carbazol-3-yl]-7-N,17-N-bis(4-fluorophenyl)-8,16-dimethyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine

7-N-[9-(4-tert-butylphenyl)-4b,8a-dihydrocarbazol-3-yl]-17-N-[9-(4-tert-butylphenyl)carbazol-3-yl]-7-N,17-N-bis(4-fluorophenyl)-8,16-dimethyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine (PubChem CID 155041081) has the molecular formula C78H64F2N4O and a molecular weight of 1111.39 g/mol. Its IUPAC name is 7-N-[9-(4-tert-butylphenyl)-4b,8a-dihydrocarbazol-3-yl]-17-N-[9-(4-tert-butylphenyl)carbazol-3-yl]-7-N,17-N-bis(4-fluorophenyl)-8,16-dimethyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine.

Molecular Properties

• Compound Name: 7-N-[9-(4-tert-butylphenyl)-4b,8a-dihydrocarbazol-3-yl]-17-N-[9-(4-tert-butylphenyl)carbazol-3-yl]-7-N,17-N-bis(4-fluorophenyl)-8,16-dimethyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
• PubChem CID: 155041081
• Molecular Formula: C78H64F2N4O
• Molecular Weight: 1111.39 g/mol
• Exact Mass: 1110.50
• IUPAC Name: 7-N-[9-(4-tert-butylphenyl)-4b,8a-dihydrocarbazol-3-yl]-17-N-[9-(4-tert-butylphenyl)carbazol-3-yl]-7-N,17-N-bis(4-fluorophenyl)-8,16-dimethyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
• SMILES: Cc1c(N(c2ccc(F)cc2)c2ccc3c(c2)C2C=CC=CC2N3c2ccc(C(C)(C)C)cc2)ccc2cc3c(cc12)oc1cc2c(C)c(N(c4ccc(F)cc4)c4ccc5c(c4)c4ccccc4n5-c4ccc(C(C)(C)C)cc4)ccc2cc13
• InChI: InChI=1S/C78H64F2N4O/c1-47-63-45-75-67(41-49(63)17-37-69(47)81(55-31-23-53(79)24-32-55)59-35-39-73-65(43-59)61-13-9-11-15-71(61)83(73)57-27-19-51(20-28-57)77(3,4)5)68-42-50-18-38-70(48(2)64(50)46-76(68)85-75)82(56-33-25-54(80)26-34-56)60-36-40-74-66(44-60)62-14-10-12-16-72(62)84(74)58-29-21-52(22-30-58)78(6,7)8/h9-46,61,71H,1-8H3
• InChIKey: KLUDUCZKFFRARS-UHFFFAOYSA-N
• XLogP: 22.15
• TPSA: 27.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1111.39
LogP ≤ 5	22.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-N-[9-(4-tert-butylphenyl)-4b,8a-dihydrocarbazol-3-yl]-17-N-[9-(4-tert-butylphenyl)carbazol-3-yl]-7-N,17-N-bis(4-fluorophenyl)-8,16-dimethyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine?

The IUPAC name of 7-N-[9-(4-tert-butylphenyl)-4b,8a-dihydrocarbazol-3-yl]-17-N-[9-(4-tert-butylphenyl)carbazol-3-yl]-7-N,17-N-bis(4-fluorophenyl)-8,16-dimethyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine (CID 155041081) is 7-N-[9-(4-tert-butylphenyl)-4b,8a-dihydrocarbazol-3-yl]-17-N-[9-(4-tert-butylphenyl)carbazol-3-yl]-7-N,17-N-bis(4-fluorophenyl)-8,16-dimethyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine.

What is the SMILES notation for 7-N-[9-(4-tert-butylphenyl)-4b,8a-dihydrocarbazol-3-yl]-17-N-[9-(4-tert-butylphenyl)carbazol-3-yl]-7-N,17-N-bis(4-fluorophenyl)-8,16-dimethyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine?

The canonical SMILES for 7-N-[9-(4-tert-butylphenyl)-4b,8a-dihydrocarbazol-3-yl]-17-N-[9-(4-tert-butylphenyl)carbazol-3-yl]-7-N,17-N-bis(4-fluorophenyl)-8,16-dimethyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine is Cc1c(N(c2ccc(F)cc2)c2ccc3c(c2)C2C=CC=CC2N3c2ccc(C(C)(C)C)cc2)ccc2cc3c(cc12)oc1cc2c(C)c(N(c4ccc(F)cc4)c4ccc5c(c4)c4ccccc4n5-c4ccc(C(C)(C)C)cc4)ccc2cc13.

What is the InChIKey of 7-N-[9-(4-tert-butylphenyl)-4b,8a-dihydrocarbazol-3-yl]-17-N-[9-(4-tert-butylphenyl)carbazol-3-yl]-7-N,17-N-bis(4-fluorophenyl)-8,16-dimethyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine?

The InChIKey is KLUDUCZKFFRARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H64F2N4O/c1-47-63-45-75-67(41-49(63)17-37-69(47)81(55-31-23-53(79)24-32-55)59-35-39-73-65(43-59)61-13-9-11-15-71(61)83(73)57-27-19-51(20-28-57)77(3,4)5)68-42-50-18-38-70(48(2)64(50)46-76(68)85-75)82(56-33-25-54(80)26-34-56)60-36-40-74-66(44-60)62-14-10-12-16-72(62)84(74)58-29-21-52(22-30-58)78(6,7)8/h9-46,61,71H,1-8H3.

What are the key properties of 7-N-[9-(4-tert-butylphenyl)-4b,8a-dihydrocarbazol-3-yl]-17-N-[9-(4-tert-butylphenyl)carbazol-3-yl]-7-N,17-N-bis(4-fluorophenyl)-8,16-dimethyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine?

7-N-[9-(4-tert-butylphenyl)-4b,8a-dihydrocarbazol-3-yl]-17-N-[9-(4-tert-butylphenyl)carbazol-3-yl]-7-N,17-N-bis(4-fluorophenyl)-8,16-dimethyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine has a molecular weight of 1111.39 g/mol, XLogP of 22.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-[9-(4-tert-butylphenyl)-4b,8a-dihydrocarbazol-3-yl]-17-N-[9-(4-tert-butylphenyl)carbazol-3-yl]-7-N,17-N-bis(4-fluorophenyl)-8,16-dimethyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine is sourced from PubChem (CID 155041081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).