12,27-bis(9,9-dimethylfluoren-2-yl)-12,27-diazaheptacyclo[26.2.2.28,11.213,16.223,26.02,7.017,22]octatriaconta-1(30),2,4,6,8(38),9,11(37),13(36),14,16(35),17,19,21,23,25,28,31,33-octadecaene

C66H50N2 — CID 121263135

About 12,27-bis(9,9-dimethylfluoren-2-yl)-12,27-diazaheptacyclo[26.2.2.28,11.213,16.223,26.02,7.017,22]octatriaconta-1(30),2,4,6,8(38),9,11(37),13(36),14,16(35),17,19,21,23,25,28,31,33-octadecaene

12,27-bis(9,9-dimethylfluoren-2-yl)-12,27-diazaheptacyclo[26.2.2.28,11.213,16.223,26.02,7.017,22]octatriaconta-1(30),2,4,6,8(38),9,11(37),13(36),14,16(35),17,19,21,23,25,28,31,33-octadecaene (PubChem CID 121263135) has the molecular formula C66H50N2 and a molecular weight of 871.14 g/mol. Its IUPAC name is 12,27-bis(9,9-dimethylfluoren-2-yl)-12,27-diazaheptacyclo[26.2.2.28,11.213,16.223,26.02,7.017,22]octatriaconta-1(30),2,4,6,8(38),9,11(37),13(36),14,16(35),17,19,21,23,25,28,31,33-octadecaene.

Molecular Properties

• Compound Name: 12,27-bis(9,9-dimethylfluoren-2-yl)-12,27-diazaheptacyclo[26.2.2.28,11.213,16.223,26.02,7.017,22]octatriaconta-1(30),2,4,6,8(38),9,11(37),13(36),14,16(35),17,19,21,23,25,28,31,33-octadecaene
• PubChem CID: 121263135
• Molecular Formula: C66H50N2
• Molecular Weight: 871.14 g/mol
• Exact Mass: 870.40
• IUPAC Name: 12,27-bis(9,9-dimethylfluoren-2-yl)-12,27-diazaheptacyclo[26.2.2.28,11.213,16.223,26.02,7.017,22]octatriaconta-1(30),2,4,6,8(38),9,11(37),13(36),14,16(35),17,19,21,23,25,28,31,33-octadecaene
• SMILES: CC1(C)c2ccccc2-c2ccc(-n3-c4ccc(cc4)-c4ccccc4-c4ccc(cc4)-n(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)-c4ccc(cc4)-c4ccccc4-c4ccc-3cc4)cc21
• InChI: InChI=1S/C66H50N2/c1-65(2)61-19-11-9-17-57(61)59-39-37-51(41-63(59)65)67-47-29-21-43(22-30-47)53-13-5-7-15-55(53)45-25-33-49(34-26-45)68(52-38-40-60-58-18-10-12-20-62(58)66(3,4)64(60)42-52)50-35-27-46(28-36-50)56-16-8-6-14-54(56)44-23-31-48(67)32-24-44/h5-42H,1-4H3
• InChIKey: JLEHQCSXGLWLBQ-UHFFFAOYSA-N
• XLogP: 17.32
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.14
LogP ≤ 5	17.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 12,27-bis(9,9-dimethylfluoren-2-yl)-12,27-diazaheptacyclo[26.2.2.28,11.213,16.223,26.02,7.017,22]octatriaconta-1(30),2,4,6,8(38),9,11(37),13(36),14,16(35),17,19,21,23,25,28,31,33-octadecaene?

The IUPAC name of 12,27-bis(9,9-dimethylfluoren-2-yl)-12,27-diazaheptacyclo[26.2.2.28,11.213,16.223,26.02,7.017,22]octatriaconta-1(30),2,4,6,8(38),9,11(37),13(36),14,16(35),17,19,21,23,25,28,31,33-octadecaene (CID 121263135) is 12,27-bis(9,9-dimethylfluoren-2-yl)-12,27-diazaheptacyclo[26.2.2.28,11.213,16.223,26.02,7.017,22]octatriaconta-1(30),2,4,6,8(38),9,11(37),13(36),14,16(35),17,19,21,23,25,28,31,33-octadecaene.

What is the SMILES notation for 12,27-bis(9,9-dimethylfluoren-2-yl)-12,27-diazaheptacyclo[26.2.2.28,11.213,16.223,26.02,7.017,22]octatriaconta-1(30),2,4,6,8(38),9,11(37),13(36),14,16(35),17,19,21,23,25,28,31,33-octadecaene?

The canonical SMILES for 12,27-bis(9,9-dimethylfluoren-2-yl)-12,27-diazaheptacyclo[26.2.2.28,11.213,16.223,26.02,7.017,22]octatriaconta-1(30),2,4,6,8(38),9,11(37),13(36),14,16(35),17,19,21,23,25,28,31,33-octadecaene is CC1(C)c2ccccc2-c2ccc(-n3-c4ccc(cc4)-c4ccccc4-c4ccc(cc4)-n(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)-c4ccc(cc4)-c4ccccc4-c4ccc-3cc4)cc21.

What is the InChIKey of 12,27-bis(9,9-dimethylfluoren-2-yl)-12,27-diazaheptacyclo[26.2.2.28,11.213,16.223,26.02,7.017,22]octatriaconta-1(30),2,4,6,8(38),9,11(37),13(36),14,16(35),17,19,21,23,25,28,31,33-octadecaene?

The InChIKey is JLEHQCSXGLWLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H50N2/c1-65(2)61-19-11-9-17-57(61)59-39-37-51(41-63(59)65)67-47-29-21-43(22-30-47)53-13-5-7-15-55(53)45-25-33-49(34-26-45)68(52-38-40-60-58-18-10-12-20-62(58)66(3,4)64(60)42-52)50-35-27-46(28-36-50)56-16-8-6-14-54(56)44-23-31-48(67)32-24-44/h5-42H,1-4H3.

What are the key properties of 12,27-bis(9,9-dimethylfluoren-2-yl)-12,27-diazaheptacyclo[26.2.2.28,11.213,16.223,26.02,7.017,22]octatriaconta-1(30),2,4,6,8(38),9,11(37),13(36),14,16(35),17,19,21,23,25,28,31,33-octadecaene?

12,27-bis(9,9-dimethylfluoren-2-yl)-12,27-diazaheptacyclo[26.2.2.28,11.213,16.223,26.02,7.017,22]octatriaconta-1(30),2,4,6,8(38),9,11(37),13(36),14,16(35),17,19,21,23,25,28,31,33-octadecaene has a molecular weight of 871.14 g/mol, XLogP of 17.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 12,27-bis(9,9-dimethylfluoren-2-yl)-12,27-diazaheptacyclo[26.2.2.28,11.213,16.223,26.02,7.017,22]octatriaconta-1(30),2,4,6,8(38),9,11(37),13(36),14,16(35),17,19,21,23,25,28,31,33-octadecaene is sourced from PubChem (CID 121263135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).