7-N,7-N,17-N,17-N-tetrakis(3,4-diethylphenyl)-12,12-dimethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,20-nonaene-7,17-diamine

C63H70N2 — CID 143938223

IUPAC7-N,7-N,17-N,17-N-tetrakis(3,4-diethylphenyl)-12,12-dimethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,20-nonaene-7,17-diamine
SMILESCCc1ccc(N(C2=Cc3cc4c(cc3CC2)-c2cc3ccc(N(c5ccc(CC)c(CC)c5)c5ccc(CC)c(CC)c5)cc3cc2C4(C)C)c2ccc(CC)c(CC)c2)cc1CC
InChIInChI=1S/C63H70N2/c1-11-41-19-25-53(31-45(41)15-5)64(54-26-20-42(12-2)46(16-6)32-54)57-29-23-49-37-59-60-38-50-24-30-58(36-52(50)40-62(60)63(9,10)61(59)39-51(49)35-57)65(55-27-21-43(13-3)47(17-7)33-55)56-28-22-44(14-4)48(18-8)34-56/h19-23,25-29,31-40H,11-18,24,30H2,1-10H3
InChIKeyRCRDBFRASLJJQB-UHFFFAOYSA-N
MW855.27 g/mol
LogP17.24
Rot. Bonds14

About 7-N,7-N,17-N,17-N-tetrakis(3,4-diethylphenyl)-12,12-dimethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,20-nonaene-7,17-diamine

7-N,7-N,17-N,17-N-tetrakis(3,4-diethylphenyl)-12,12-dimethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,20-nonaene-7,17-diamine (PubChem CID 143938223) has the molecular formula C63H70N2 and a molecular weight of 855.27 g/mol. Its IUPAC name is 7-N,7-N,17-N,17-N-tetrakis(3,4-diethylphenyl)-12,12-dimethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,20-nonaene-7,17-diamine.

Molecular Properties

Compound Name7-N,7-N,17-N,17-N-tetrakis(3,4-diethylphenyl)-12,12-dimethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,20-nonaene-7,17-diamine
PubChem CID143938223
Molecular FormulaC63H70N2
Molecular Weight855.27 g/mol
Exact Mass854.55
IUPAC Name7-N,7-N,17-N,17-N-tetrakis(3,4-diethylphenyl)-12,12-dimethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,20-nonaene-7,17-diamine
SMILESCCc1ccc(N(C2=Cc3cc4c(cc3CC2)-c2cc3ccc(N(c5ccc(CC)c(CC)c5)c5ccc(CC)c(CC)c5)cc3cc2C4(C)C)c2ccc(CC)c(CC)c2)cc1CC
InChIInChI=1S/C63H70N2/c1-11-41-19-25-53(31-45(41)15-5)64(54-26-20-42(12-2)46(16-6)32-54)57-29-23-49-37-59-60-38-50-24-30-58(36-52(50)40-62(60)63(9,10)61(59)39-51(49)35-57)65(55-27-21-43(13-3)47(17-7)33-55)56-28-22-44(14-4)48(18-8)34-56/h19-23,25-29,31-40H,11-18,24,30H2,1-10H3
InChIKeyRCRDBFRASLJJQB-UHFFFAOYSA-N
XLogP17.24
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.27
LogP ≤ 517.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7-N,7-N,17-N,17-N-tetrakis(3,4-diethylphenyl)-12,12-dimethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,20-nonaene-7,17-diamine with MolForge

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Related Compounds

13,13,18,18-tetramethyl-8-N,8-N,23-N,23-N-tetraphenylheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine
CID 155359969
N-(9,9-dimethylfluoren-2-yl)-11,11-dimethyl-N-phenylbenzo[b]fluoren-7-amine
CID 156554324
[4-(N-[2-(N-(4-iodosulfanylphenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]anilino)phenyl] thiohypoiodite
CID 126615908
6-N,18-N-bis(3,4-diethylphenyl)-6-N,18-N-bis(3,4-dimethylphenyl)-9,9,21,21-tetramethylhexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),18,23-decaene-6,18-diamine
CID 143938212
11,11-dimethyl-N-phenyl-N-(4-phenylphenyl)benzo[b]fluoren-7-amine
CID 156554249
N-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-12,12,22,22-tetramethyl-N-phenylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaen-19-amine
CID 130290138
2-N,8-N-bis(4-tert-butylphenyl)-11,11-dimethyl-2-N,8-N-bis(4-phenylphenyl)benzo[b]fluorene-2,8-diamine
CID 122416670
N-(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-12,12-dimethyl-N-phenylpentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-17-amine
CID 130290091
11,11-dimethyl-2-N,8-N-diphenyl-2-N,8-N-bis(4-trimethylsilylphenyl)benzo[b]fluorene-2,8-diamine
CID 140774313
N-(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl)-12,12-dimethyl-N-naphthalen-2-ylpentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaen-7-amine
CID 130290147
N-(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl)-N-(2,6-dimethylphenyl)-12,12-dimethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-7-amine
CID 130289799
N-(7,7-dimethylbenzo[g]fluoren-9-yl)-N-(3,5-dimethylphenyl)-12,12-dimethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-7-amine
CID 130290624

Frequently Asked Questions

What is the IUPAC name of 7-N,7-N,17-N,17-N-tetrakis(3,4-diethylphenyl)-12,12-dimethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,20-nonaene-7,17-diamine?
The IUPAC name of 7-N,7-N,17-N,17-N-tetrakis(3,4-diethylphenyl)-12,12-dimethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,20-nonaene-7,17-diamine (CID 143938223) is 7-N,7-N,17-N,17-N-tetrakis(3,4-diethylphenyl)-12,12-dimethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,20-nonaene-7,17-diamine.
What is the SMILES notation for 7-N,7-N,17-N,17-N-tetrakis(3,4-diethylphenyl)-12,12-dimethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,20-nonaene-7,17-diamine?
The canonical SMILES for 7-N,7-N,17-N,17-N-tetrakis(3,4-diethylphenyl)-12,12-dimethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,20-nonaene-7,17-diamine is CCc1ccc(N(C2=Cc3cc4c(cc3CC2)-c2cc3ccc(N(c5ccc(CC)c(CC)c5)c5ccc(CC)c(CC)c5)cc3cc2C4(C)C)c2ccc(CC)c(CC)c2)cc1CC.
What is the InChIKey of 7-N,7-N,17-N,17-N-tetrakis(3,4-diethylphenyl)-12,12-dimethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,20-nonaene-7,17-diamine?
The InChIKey is RCRDBFRASLJJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H70N2/c1-11-41-19-25-53(31-45(41)15-5)64(54-26-20-42(12-2)46(16-6)32-54)57-29-23-49-37-59-60-38-50-24-30-58(36-52(50)40-62(60)63(9,10)61(59)39-51(49)35-57)65(55-27-21-43(13-3)47(17-7)33-55)56-28-22-44(14-4)48(18-8)34-56/h19-23,25-29,31-40H,11-18,24,30H2,1-10H3.
What are the key properties of 7-N,7-N,17-N,17-N-tetrakis(3,4-diethylphenyl)-12,12-dimethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,20-nonaene-7,17-diamine?
7-N,7-N,17-N,17-N-tetrakis(3,4-diethylphenyl)-12,12-dimethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,20-nonaene-7,17-diamine has a molecular weight of 855.27 g/mol, XLogP of 17.24, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N,7-N,17-N,17-N-tetrakis(3,4-diethylphenyl)-12,12-dimethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,20-nonaene-7,17-diamine is sourced from PubChem (CID 143938223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).