9-N,9-N,15-N,15-N-tetrakis(4-tert-butylphenyl)-12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine

C72H71N3 — CID 153487448

IUPAC9-N,9-N,15-N,15-N-tetrakis(4-tert-butylphenyl)-12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4ccccc24)c2c4ccccc4c(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc2n3-c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C72H71N3/c1-69(2,3)50-28-38-54(39-29-50)73(55-40-30-51(31-41-55)70(4,5)6)63-46-65-67(61-24-18-16-22-59(61)63)68-62-25-19-17-23-60(62)64(47-66(68)75(65)58-36-26-49(27-37-58)48-20-14-13-15-21-48)74(56-42-32-52(33-43-56)71(7,8)9)57-44-34-53(35-45-57)72(10,11)12/h13-47H,1-12H3
InChIKeyVCFOTOWJAFIFPL-UHFFFAOYSA-N
MW978.38 g/mol
LogP20.89
Rot. Bonds8

About 9-N,9-N,15-N,15-N-tetrakis(4-tert-butylphenyl)-12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine

9-N,9-N,15-N,15-N-tetrakis(4-tert-butylphenyl)-12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine (PubChem CID 153487448) has the molecular formula C72H71N3 and a molecular weight of 978.38 g/mol. Its IUPAC name is 9-N,9-N,15-N,15-N-tetrakis(4-tert-butylphenyl)-12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine.

Molecular Properties

Compound Name9-N,9-N,15-N,15-N-tetrakis(4-tert-butylphenyl)-12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
PubChem CID153487448
Molecular FormulaC72H71N3
Molecular Weight978.38 g/mol
Exact Mass977.56
IUPAC Name9-N,9-N,15-N,15-N-tetrakis(4-tert-butylphenyl)-12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4ccccc24)c2c4ccccc4c(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc2n3-c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C72H71N3/c1-69(2,3)50-28-38-54(39-29-50)73(55-40-30-51(31-41-55)70(4,5)6)63-46-65-67(61-24-18-16-22-59(61)63)68-62-25-19-17-23-60(62)64(47-66(68)75(65)58-36-26-49(27-37-58)48-20-14-13-15-21-48)74(56-42-32-52(33-43-56)71(7,8)9)57-44-34-53(35-45-57)72(10,11)12/h13-47H,1-12H3
InChIKeyVCFOTOWJAFIFPL-UHFFFAOYSA-N
XLogP20.89
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500978.38
LogP ≤ 520.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9-N,9-N,15-N,15-N-tetrakis(4-tert-butylphenyl)-12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine with MolForge

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Related Compounds

9-N,9-N,15-N,15-N-tetraphenyl-12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
CID 153487397
9-N,9-N,15-N,15-N,12-pentakis-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
CID 153487388
N-(4-tert-butylphenyl)-4-[9-(4-tert-butylphenyl)carbazol-3-yl]-N-phenylaniline
CID 143859069
4-N-[6-tert-butyl-9-(4-phenylphenyl)carbazol-3-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 59844233
9-N,15-N-bis(4-tert-butylphenyl)-12-dibenzothiophen-4-yl-9-N,15-N-bis(4-trimethylsilylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;12-dibenzothiophen-4-yl-9-N,15-N-diphenyl-9-N,15-N-bis(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;12-dibenzothiophen-4-yl-9-N,9-N,15-N,15-N-tetrakis(4-trimethylsilylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;9-N,9-N,15-N,15-N-tetrakis(4-tert-butylphenyl)-12-dibenzothiophen-4-yl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
CID 158681021
1-N,3-N-bis[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine
CID 59816003
6-tert-butyl-1-N,1-N,4-N,4-N-tetrakis(4-phenylphenyl)naphthalene-1,4-diamine
CID 59133377
9-[4-[3-tert-butyl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
CID 59844640
7-[4-[3,6-bis[4-(4-tert-butylphenyl)phenyl]carbazol-9-yl]phenyl]-N,N-bis(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine
CID 155135841
N-[4-[9-(4-tert-butylphenyl)carbazol-3-yl]phenyl]-9,10-dimethyl-N-(4-phenylphenyl)phenanthren-2-amine
CID 135248487
N-[4-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]-N-(4-phenylphenyl)phenanthren-9-amine
CID 90128470
9-N,15-N-bis(2-methylphenyl)-9-N,15-N-diphenyl-12-(3-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
CID 153487457

Frequently Asked Questions

What is the IUPAC name of 9-N,9-N,15-N,15-N-tetrakis(4-tert-butylphenyl)-12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine?
The IUPAC name of 9-N,9-N,15-N,15-N-tetrakis(4-tert-butylphenyl)-12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine (CID 153487448) is 9-N,9-N,15-N,15-N-tetrakis(4-tert-butylphenyl)-12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine.
What is the SMILES notation for 9-N,9-N,15-N,15-N-tetrakis(4-tert-butylphenyl)-12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine?
The canonical SMILES for 9-N,9-N,15-N,15-N-tetrakis(4-tert-butylphenyl)-12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4ccccc24)c2c4ccccc4c(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc2n3-c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of 9-N,9-N,15-N,15-N-tetrakis(4-tert-butylphenyl)-12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine?
The InChIKey is VCFOTOWJAFIFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H71N3/c1-69(2,3)50-28-38-54(39-29-50)73(55-40-30-51(31-41-55)70(4,5)6)63-46-65-67(61-24-18-16-22-59(61)63)68-62-25-19-17-23-60(62)64(47-66(68)75(65)58-36-26-49(27-37-58)48-20-14-13-15-21-48)74(56-42-32-52(33-43-56)71(7,8)9)57-44-34-53(35-45-57)72(10,11)12/h13-47H,1-12H3.
What are the key properties of 9-N,9-N,15-N,15-N-tetrakis(4-tert-butylphenyl)-12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine?
9-N,9-N,15-N,15-N-tetrakis(4-tert-butylphenyl)-12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine has a molecular weight of 978.38 g/mol, XLogP of 20.89, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N,9-N,15-N,15-N-tetrakis(4-tert-butylphenyl)-12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine is sourced from PubChem (CID 153487448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).