9-[4-(4-butyl-2-phenylphenyl)phenyl]-14-[4-(2-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C58H44N2 — CID 177063318

IUPAC9-[4-(4-butyl-2-phenylphenyl)phenyl]-14-[4-(2-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESCCCCc1ccc(-c2ccc(-n3c4ccccc4c4c5c6ccccc6n(-c6ccc(-c7ccccc7-c7ccccc7)cc6)c5ccc43)cc2)c(-c2ccccc2)c1
InChIInChI=1S/C58H44N2/c1-2-3-16-40-27-36-49(52(39-40)42-19-8-5-9-20-42)44-30-34-46(35-31-44)60-54-26-15-13-24-51(54)58-56(60)38-37-55-57(58)50-23-12-14-25-53(50)59(55)45-32-28-43(29-33-45)48-22-11-10-21-47(48)41-17-6-4-7-18-41/h4-15,17-39H,2-3,16H2,1H3
InChIKeyRRUKFYLZYUAMPT-UHFFFAOYSA-N
MW769.00 g/mol
LogP15.89
Rot. Bonds9

About 9-[4-(4-butyl-2-phenylphenyl)phenyl]-14-[4-(2-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

9-[4-(4-butyl-2-phenylphenyl)phenyl]-14-[4-(2-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 177063318) has the molecular formula C58H44N2 and a molecular weight of 769.00 g/mol. Its IUPAC name is 9-[4-(4-butyl-2-phenylphenyl)phenyl]-14-[4-(2-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

Compound Name9-[4-(4-butyl-2-phenylphenyl)phenyl]-14-[4-(2-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
PubChem CID177063318
Molecular FormulaC58H44N2
Molecular Weight769.00 g/mol
Exact Mass768.35
IUPAC Name9-[4-(4-butyl-2-phenylphenyl)phenyl]-14-[4-(2-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESCCCCc1ccc(-c2ccc(-n3c4ccccc4c4c5c6ccccc6n(-c6ccc(-c7ccccc7-c7ccccc7)cc6)c5ccc43)cc2)c(-c2ccccc2)c1
InChIInChI=1S/C58H44N2/c1-2-3-16-40-27-36-49(52(39-40)42-19-8-5-9-20-42)44-30-34-46(35-31-44)60-54-26-15-13-24-51(54)58-56(60)38-37-55-57(58)50-23-12-14-25-53(50)59(55)45-32-28-43(29-33-45)48-22-11-10-21-47(48)41-17-6-4-7-18-41/h4-15,17-39H,2-3,16H2,1H3
InChIKeyRRUKFYLZYUAMPT-UHFFFAOYSA-N
XLogP15.89
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.00
LogP ≤ 515.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 9-[4-(4-butyl-2-phenylphenyl)phenyl]-14-[4-(2-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene with MolForge

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Related Compounds

9-(4-butylphenyl)-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 163903365
3-butyl-6-(4-carbazol-9-ylphenyl)-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole
CID 59306813
3,6-dibutyl-9-[4-[4-[3-[4-(3-butylcarbazol-9-yl)phenyl]-4-pyridinyl]-3-pyridinyl]phenyl]carbazole
CID 146355722
5-(4-butylphenyl)-12-phenylindolo[3,2-c]carbazole
CID 118504654
3,6-dibutyl-9-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]carbazole
CID 59845057
10-butyl-5-[4-[4-(4-butylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-c]carbazole
CID 166953720
9,14-bis(3-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-phenyl-14-[3-(2-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-phenyl-14-[4-(2-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-(4-phenylphenyl)-14-[4-(4-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 167707208
9,14-bis(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;ethane
CID 177063537
9-(3,4-diphenylphenyl)-4-[9-(3,4-diphenylphenyl)carbazol-4-yl]carbazole
CID 165386118
12-[3-(3-butylcarbazol-9-yl)phenyl]-5-(3-phenylphenyl)indolo[3,2-c]carbazole
CID 170176958
9-(4-ethylphenyl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 118689637
9-(4-naphthalen-1-ylphenyl)-5-phenyl-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 139312614

Frequently Asked Questions

What is the IUPAC name of 9-[4-(4-butyl-2-phenylphenyl)phenyl]-14-[4-(2-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The IUPAC name of 9-[4-(4-butyl-2-phenylphenyl)phenyl]-14-[4-(2-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 177063318) is 9-[4-(4-butyl-2-phenylphenyl)phenyl]-14-[4-(2-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.
What is the SMILES notation for 9-[4-(4-butyl-2-phenylphenyl)phenyl]-14-[4-(2-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The canonical SMILES for 9-[4-(4-butyl-2-phenylphenyl)phenyl]-14-[4-(2-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is CCCCc1ccc(-c2ccc(-n3c4ccccc4c4c5c6ccccc6n(-c6ccc(-c7ccccc7-c7ccccc7)cc6)c5ccc43)cc2)c(-c2ccccc2)c1.
What is the InChIKey of 9-[4-(4-butyl-2-phenylphenyl)phenyl]-14-[4-(2-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The InChIKey is RRUKFYLZYUAMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H44N2/c1-2-3-16-40-27-36-49(52(39-40)42-19-8-5-9-20-42)44-30-34-46(35-31-44)60-54-26-15-13-24-51(54)58-56(60)38-37-55-57(58)50-23-12-14-25-53(50)59(55)45-32-28-43(29-33-45)48-22-11-10-21-47(48)41-17-6-4-7-18-41/h4-15,17-39H,2-3,16H2,1H3.
What are the key properties of 9-[4-(4-butyl-2-phenylphenyl)phenyl]-14-[4-(2-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
9-[4-(4-butyl-2-phenylphenyl)phenyl]-14-[4-(2-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 769.00 g/mol, XLogP of 15.89, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(4-butyl-2-phenylphenyl)phenyl]-14-[4-(2-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 177063318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).