2,12-bis(9,9-dimethylfluoren-2-yl)-6,16-bis(9,9-diphenylfluoren-2-yl)-7,8,17,18-tetramethyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene

C102H76N2 — CID 58131785

IUPAC2,12-bis(9,9-dimethylfluoren-2-yl)-6,16-bis(9,9-diphenylfluoren-2-yl)-7,8,17,18-tetramethyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene
SMILESCc1c(C)n(-c2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2ccccc2-3)c2cc3c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc5c(C)c(C)n(-c6ccc7c(c6)C(c6ccccc6)(c6ccccc6)c6ccccc6-7)c5cc4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c3cc12
InChIInChI=1S/C102H76N2/c1-61-63(3)103(71-47-51-79-75-39-23-27-43-89(75)101(93(79)55-71,67-29-13-9-14-30-67)68-31-15-10-16-32-68)95-59-85-83(57-81(61)95)97(65-45-49-77-73-37-21-25-41-87(73)99(5,6)91(77)53-65)86-60-96-82(58-84(86)98(85)66-46-50-78-74-38-22-26-42-88(74)100(7,8)92(78)54-66)62(2)64(4)104(96)72-48-52-80-76-40-24-28-44-90(76)102(94(80)56-72,69-33-17-11-18-34-69)70-35-19-12-20-36-70/h9-60H,1-8H3
InChIKeySIUHSDRIYAQLLV-UHFFFAOYSA-N
MW1329.74 g/mol
LogP25.79
Rot. Bonds8

About 2,12-bis(9,9-dimethylfluoren-2-yl)-6,16-bis(9,9-diphenylfluoren-2-yl)-7,8,17,18-tetramethyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene

2,12-bis(9,9-dimethylfluoren-2-yl)-6,16-bis(9,9-diphenylfluoren-2-yl)-7,8,17,18-tetramethyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene (PubChem CID 58131785) has the molecular formula C102H76N2 and a molecular weight of 1329.74 g/mol. Its IUPAC name is 2,12-bis(9,9-dimethylfluoren-2-yl)-6,16-bis(9,9-diphenylfluoren-2-yl)-7,8,17,18-tetramethyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene.

Molecular Properties

Compound Name2,12-bis(9,9-dimethylfluoren-2-yl)-6,16-bis(9,9-diphenylfluoren-2-yl)-7,8,17,18-tetramethyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene
PubChem CID58131785
Molecular FormulaC102H76N2
Molecular Weight1329.74 g/mol
Exact Mass1328.60
IUPAC Name2,12-bis(9,9-dimethylfluoren-2-yl)-6,16-bis(9,9-diphenylfluoren-2-yl)-7,8,17,18-tetramethyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene
SMILESCc1c(C)n(-c2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2ccccc2-3)c2cc3c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc5c(C)c(C)n(-c6ccc7c(c6)C(c6ccccc6)(c6ccccc6)c6ccccc6-7)c5cc4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c3cc12
InChIInChI=1S/C102H76N2/c1-61-63(3)103(71-47-51-79-75-39-23-27-43-89(75)101(93(79)55-71,67-29-13-9-14-30-67)68-31-15-10-16-32-68)95-59-85-83(57-81(61)95)97(65-45-49-77-73-37-21-25-41-87(73)99(5,6)91(77)53-65)86-60-96-82(58-84(86)98(85)66-46-50-78-74-38-22-26-42-88(74)100(7,8)92(78)54-66)62(2)64(4)104(96)72-48-52-80-76-40-24-28-44-90(76)102(94(80)56-72,69-33-17-11-18-34-69)70-35-19-12-20-36-70/h9-60H,1-8H3
InChIKeySIUHSDRIYAQLLV-UHFFFAOYSA-N
XLogP25.79
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001329.74
LogP ≤ 525.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2,12-bis(9,9-dimethylfluoren-2-yl)-6,16-bis(9,9-diphenylfluoren-2-yl)-7,8,17,18-tetramethyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,12-bis(9,9-dimethylfluoren-2-yl)-6,16-bis(9,9-diphenylfluoren-2-yl)-7,8,17,18-tetramethyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene?
The IUPAC name of 2,12-bis(9,9-dimethylfluoren-2-yl)-6,16-bis(9,9-diphenylfluoren-2-yl)-7,8,17,18-tetramethyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene (CID 58131785) is 2,12-bis(9,9-dimethylfluoren-2-yl)-6,16-bis(9,9-diphenylfluoren-2-yl)-7,8,17,18-tetramethyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene.
What is the SMILES notation for 2,12-bis(9,9-dimethylfluoren-2-yl)-6,16-bis(9,9-diphenylfluoren-2-yl)-7,8,17,18-tetramethyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene?
The canonical SMILES for 2,12-bis(9,9-dimethylfluoren-2-yl)-6,16-bis(9,9-diphenylfluoren-2-yl)-7,8,17,18-tetramethyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene is Cc1c(C)n(-c2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2ccccc2-3)c2cc3c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc5c(C)c(C)n(-c6ccc7c(c6)C(c6ccccc6)(c6ccccc6)c6ccccc6-7)c5cc4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c3cc12.
What is the InChIKey of 2,12-bis(9,9-dimethylfluoren-2-yl)-6,16-bis(9,9-diphenylfluoren-2-yl)-7,8,17,18-tetramethyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene?
The InChIKey is SIUHSDRIYAQLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H76N2/c1-61-63(3)103(71-47-51-79-75-39-23-27-43-89(75)101(93(79)55-71,67-29-13-9-14-30-67)68-31-15-10-16-32-68)95-59-85-83(57-81(61)95)97(65-45-49-77-73-37-21-25-41-87(73)99(5,6)91(77)53-65)86-60-96-82(58-84(86)98(85)66-46-50-78-74-38-22-26-42-88(74)100(7,8)92(78)54-66)62(2)64(4)104(96)72-48-52-80-76-40-24-28-44-90(76)102(94(80)56-72,69-33-17-11-18-34-69)70-35-19-12-20-36-70/h9-60H,1-8H3.
What are the key properties of 2,12-bis(9,9-dimethylfluoren-2-yl)-6,16-bis(9,9-diphenylfluoren-2-yl)-7,8,17,18-tetramethyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene?
2,12-bis(9,9-dimethylfluoren-2-yl)-6,16-bis(9,9-diphenylfluoren-2-yl)-7,8,17,18-tetramethyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene has a molecular weight of 1329.74 g/mol, XLogP of 25.79, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,12-bis(9,9-dimethylfluoren-2-yl)-6,16-bis(9,9-diphenylfluoren-2-yl)-7,8,17,18-tetramethyl-6,16-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene is sourced from PubChem (CID 58131785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).