N,N,3,31-tetraphenyldodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.035,40.041,45.023,46]hexatetraconta-1(44),2,4(30),5(27),6,8,10(24),11,13,15,17,19(46),20,22,25,28,31,33,35,37,39,41(45),42-tricosaen-21-amine

C70H41N — CID 163751712

IUPACN,N,3,31-tetraphenyldodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.035,40.041,45.023,46]hexatetraconta-1(44),2,4(30),5(27),6,8,10(24),11,13,15,17,19(46),20,22,25,28,31,33,35,37,39,41(45),42-tricosaen-21-amine
SMILESc1ccc(-c2c3c(c(-c4ccccc4)c4c2ccc2c5cc6c(cc5ccc24)-c2cc4ccccc4c4cc(N(c5ccccc5)c5ccccc5)cc-6c24)-c2cccc4c2c-3cc2ccccc24)cc1
InChIInChI=1S/C70H41N/c1-5-18-42(19-6-1)64-56-35-34-52-54(68(56)65(43-20-7-2-8-21-43)69-55-31-17-30-53-50-28-15-13-23-45(50)38-63(66(53)55)70(64)69)33-32-46-36-58-59(41-57(46)52)62-40-49(39-61-51-29-16-14-22-44(51)37-60(58)67(61)62)71(47-24-9-3-10-25-47)48-26-11-4-12-27-48/h1-41H
InChIKeyBHKIZFYANQRMNC-UHFFFAOYSA-N
MW896.11 g/mol
LogP19.86
Rot. Bonds5

About N,N,3,31-tetraphenyldodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.035,40.041,45.023,46]hexatetraconta-1(44),2,4(30),5(27),6,8,10(24),11,13,15,17,19(46),20,22,25,28,31,33,35,37,39,41(45),42-tricosaen-21-amine

N,N,3,31-tetraphenyldodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.035,40.041,45.023,46]hexatetraconta-1(44),2,4(30),5(27),6,8,10(24),11,13,15,17,19(46),20,22,25,28,31,33,35,37,39,41(45),42-tricosaen-21-amine (PubChem CID 163751712) has the molecular formula C70H41N and a molecular weight of 896.11 g/mol. Its IUPAC name is N,N,3,31-tetraphenyldodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.035,40.041,45.023,46]hexatetraconta-1(44),2,4(30),5(27),6,8,10(24),11,13,15,17,19(46),20,22,25,28,31,33,35,37,39,41(45),42-tricosaen-21-amine.

Molecular Properties

Compound NameN,N,3,31-tetraphenyldodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.035,40.041,45.023,46]hexatetraconta-1(44),2,4(30),5(27),6,8,10(24),11,13,15,17,19(46),20,22,25,28,31,33,35,37,39,41(45),42-tricosaen-21-amine
PubChem CID163751712
Molecular FormulaC70H41N
Molecular Weight896.11 g/mol
Exact Mass895.32
IUPAC NameN,N,3,31-tetraphenyldodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.035,40.041,45.023,46]hexatetraconta-1(44),2,4(30),5(27),6,8,10(24),11,13,15,17,19(46),20,22,25,28,31,33,35,37,39,41(45),42-tricosaen-21-amine
SMILESc1ccc(-c2c3c(c(-c4ccccc4)c4c2ccc2c5cc6c(cc5ccc24)-c2cc4ccccc4c4cc(N(c5ccccc5)c5ccccc5)cc-6c24)-c2cccc4c2c-3cc2ccccc24)cc1
InChIInChI=1S/C70H41N/c1-5-18-42(19-6-1)64-56-35-34-52-54(68(56)65(43-20-7-2-8-21-43)69-55-31-17-30-53-50-28-15-13-23-45(50)38-63(66(53)55)70(64)69)33-32-46-36-58-59(41-57(46)52)62-40-49(39-61-51-29-16-14-22-44(51)37-60(58)67(61)62)71(47-24-9-3-10-25-47)48-26-11-4-12-27-48/h1-41H
InChIKeyBHKIZFYANQRMNC-UHFFFAOYSA-N
XLogP19.86
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.11
LogP ≤ 519.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N,N,3,31-tetraphenyldodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.035,40.041,45.023,46]hexatetraconta-1(44),2,4(30),5(27),6,8,10(24),11,13,15,17,19(46),20,22,25,28,31,33,35,37,39,41(45),42-tricosaen-21-amine with MolForge

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Related Compounds

CID 163640827
CID 163640827
2-(9,25-diphenyl-21-dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8(26),9,11,13,15,17,19(46),20,22,24,28,30,33,35,37(45),38,40,42-tricosaenyl)-1-benzothiophene
CID 163751711
dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8,10(24),11,13,15,17,19(46),20,22,25,28,30,33,35,37(45),38,40,42-tricosaene
CID 163204370
N-[3-(2-chrysen-6-ylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylnaphthalen-2-amine
CID 170141437
3,6-bis(10-phenylanthracen-9-yl)phenanthrene;9-(4-naphthalen-1-ylphenyl)-10-phenanthren-3-ylanthracene;4-(10-phenanthren-3-ylanthracen-9-yl)-N,N-diphenylaniline
CID 159532713
19-naphthalen-1-yl-15,22-diphenylhexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16(21),17,19,22-dodecaene
CID 58309805
19-iodo-15,22-diphenylhexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16(21),17,19,22-dodecaene
CID 163500447
19-phenanthren-9-yl-15,22-bis(3-phenylphenyl)hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16(21),17,19,22-dodecaene
CID 58309751
N-phenanthren-3-yl-N-(3-phenylphenyl)chrysen-2-amine
CID 170136248
N-(3-naphthalen-2-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-9,10-diphenylphenanthren-2-amine
CID 169062788
4-(9,10-diphenylphenanthren-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline
CID 169064723
N,N,5,20-tetraphenylundecacyclo[25.12.2.128,32.02,23.04,21.06,19.07,12.013,18.024,40.037,41.036,42]dotetraconta-1(39),2(23),3,5,7(12),8,10,13,15,17,19,21,24(40),25,27(41),28,30,32(42),33,35,37-henicosaen-10-amine
CID 88948267

Frequently Asked Questions

What is the IUPAC name of N,N,3,31-tetraphenyldodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.035,40.041,45.023,46]hexatetraconta-1(44),2,4(30),5(27),6,8,10(24),11,13,15,17,19(46),20,22,25,28,31,33,35,37,39,41(45),42-tricosaen-21-amine?
The IUPAC name of N,N,3,31-tetraphenyldodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.035,40.041,45.023,46]hexatetraconta-1(44),2,4(30),5(27),6,8,10(24),11,13,15,17,19(46),20,22,25,28,31,33,35,37,39,41(45),42-tricosaen-21-amine (CID 163751712) is N,N,3,31-tetraphenyldodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.035,40.041,45.023,46]hexatetraconta-1(44),2,4(30),5(27),6,8,10(24),11,13,15,17,19(46),20,22,25,28,31,33,35,37,39,41(45),42-tricosaen-21-amine.
What is the SMILES notation for N,N,3,31-tetraphenyldodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.035,40.041,45.023,46]hexatetraconta-1(44),2,4(30),5(27),6,8,10(24),11,13,15,17,19(46),20,22,25,28,31,33,35,37,39,41(45),42-tricosaen-21-amine?
The canonical SMILES for N,N,3,31-tetraphenyldodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.035,40.041,45.023,46]hexatetraconta-1(44),2,4(30),5(27),6,8,10(24),11,13,15,17,19(46),20,22,25,28,31,33,35,37,39,41(45),42-tricosaen-21-amine is c1ccc(-c2c3c(c(-c4ccccc4)c4c2ccc2c5cc6c(cc5ccc24)-c2cc4ccccc4c4cc(N(c5ccccc5)c5ccccc5)cc-6c24)-c2cccc4c2c-3cc2ccccc24)cc1.
What is the InChIKey of N,N,3,31-tetraphenyldodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.035,40.041,45.023,46]hexatetraconta-1(44),2,4(30),5(27),6,8,10(24),11,13,15,17,19(46),20,22,25,28,31,33,35,37,39,41(45),42-tricosaen-21-amine?
The InChIKey is BHKIZFYANQRMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H41N/c1-5-18-42(19-6-1)64-56-35-34-52-54(68(56)65(43-20-7-2-8-21-43)69-55-31-17-30-53-50-28-15-13-23-45(50)38-63(66(53)55)70(64)69)33-32-46-36-58-59(41-57(46)52)62-40-49(39-61-51-29-16-14-22-44(51)37-60(58)67(61)62)71(47-24-9-3-10-25-47)48-26-11-4-12-27-48/h1-41H.
What are the key properties of N,N,3,31-tetraphenyldodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.035,40.041,45.023,46]hexatetraconta-1(44),2,4(30),5(27),6,8,10(24),11,13,15,17,19(46),20,22,25,28,31,33,35,37,39,41(45),42-tricosaen-21-amine?
N,N,3,31-tetraphenyldodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.035,40.041,45.023,46]hexatetraconta-1(44),2,4(30),5(27),6,8,10(24),11,13,15,17,19(46),20,22,25,28,31,33,35,37,39,41(45),42-tricosaen-21-amine has a molecular weight of 896.11 g/mol, XLogP of 19.86, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,3,31-tetraphenyldodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.035,40.041,45.023,46]hexatetraconta-1(44),2,4(30),5(27),6,8,10(24),11,13,15,17,19(46),20,22,25,28,31,33,35,37,39,41(45),42-tricosaen-21-amine is sourced from PubChem (CID 163751712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).