18-bromo-N,N-diphenyl-1-azahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8(23),9,11,13,15(22),16(21),17,19-undecaen-10-amine

C34H21BrN2 — CID 154949808

IUPAC18-bromo-N,N-diphenyl-1-azahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8(23),9,11,13,15(22),16(21),17,19-undecaen-10-amine
SMILESBrc1ccc2c(c1)c1ccc3cc(N(c4ccccc4)c4ccccc4)cc4c5ccccc5n2c1c34
InChIInChI=1S/C34H21BrN2/c35-23-16-18-32-29(20-23)28-17-15-22-19-26(36(24-9-3-1-4-10-24)25-11-5-2-6-12-25)21-30-27-13-7-8-14-31(27)37(32)34(28)33(22)30/h1-21H
InChIKeyWROTUXZVSHCLIJ-UHFFFAOYSA-N
MW537.46 g/mol
LogP10.22
Rot. Bonds3

About 18-bromo-N,N-diphenyl-1-azahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8(23),9,11,13,15(22),16(21),17,19-undecaen-10-amine

18-bromo-N,N-diphenyl-1-azahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8(23),9,11,13,15(22),16(21),17,19-undecaen-10-amine (PubChem CID 154949808) has the molecular formula C34H21BrN2 and a molecular weight of 537.46 g/mol. Its IUPAC name is 18-bromo-N,N-diphenyl-1-azahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8(23),9,11,13,15(22),16(21),17,19-undecaen-10-amine.

Molecular Properties

Compound Name18-bromo-N,N-diphenyl-1-azahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8(23),9,11,13,15(22),16(21),17,19-undecaen-10-amine
PubChem CID154949808
Molecular FormulaC34H21BrN2
Molecular Weight537.46 g/mol
Exact Mass536.09
IUPAC Name18-bromo-N,N-diphenyl-1-azahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8(23),9,11,13,15(22),16(21),17,19-undecaen-10-amine
SMILESBrc1ccc2c(c1)c1ccc3cc(N(c4ccccc4)c4ccccc4)cc4c5ccccc5n2c1c34
InChIInChI=1S/C34H21BrN2/c35-23-16-18-32-29(20-23)28-17-15-22-19-26(36(24-9-3-1-4-10-24)25-11-5-2-6-12-25)21-30-27-13-7-8-14-31(27)37(32)34(28)33(22)30/h1-21H
InChIKeyWROTUXZVSHCLIJ-UHFFFAOYSA-N
XLogP10.22
TPSA7.65 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.46
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 18-bromo-N,N-diphenyl-1-azahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8(23),9,11,13,15(22),16(21),17,19-undecaen-10-amine with MolForge

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Related Compounds

6-N,16-N-bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-6-N,16-N-diphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,16-diamine
CID 166031794
4,20-bis(N-phenylanilino)-8,16-diazaheptacyclo[14.9.2.02,7.08,26.09,14.017,22.023,27]heptacosa-1(26),2(7),3,5,9,11,13,17(22),18,20,23(27),24-dodecaen-15-one
CID 134169573
N-(4-bromophenyl)-N-naphthalen-2-yl-9-phenylcarbazol-3-amine
CID 118632291
7-N,7-N,19-N,19-N-tetraphenyl-13-oxa-15-azaheptacyclo[13.10.1.02,14.03,12.05,10.016,21.022,26]hexacosa-1(25),2(14),3(12),4,6,8,10,16(21),17,19,22(26),23-dodecaene-7,19-diamine
CID 164950595
5-N,5-N,28-N,28-N-tetraphenyl-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10,12,14,16,18,20,22,25(30),26,28-pentadecaene-5,28-diamine
CID 176726932
N-[3-(1,8-diazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2,4,6,9,11,13(24),14,16(23),17,19,21-undecaen-8-yl)phenyl]-N-phenylnaphthalen-2-amine
CID 170381394
N-(3-bromo-5-carbazol-9-ylphenyl)-N-phenylnaphthalen-2-amine
CID 144888442
N,26-diphenyl-N-(3-phenylphenyl)-14,26-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaen-10-amine
CID 169023297
N-phenyl-N-[4-(4-phenylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-amine
CID 118179927
24-[4-[4-(N-(24,29-diphenyl-4,20-diazanonacyclo[18.10.1.14,11.02,19.03,16.05,10.021,26.027,31.015,32]dotriaconta-1(30),2(19),3(16),5,7,9,11,13,15(32),17,21(26),22,24,27(31),28-pentadecaen-12-yl)anilino)phenyl]phenyl]-N,N,29-triphenyl-4,20-diazanonacyclo[18.10.1.14,11.02,19.03,16.05,10.021,26.027,31.015,32]dotriaconta-1(30),2(19),3(16),5,7,9,11(32),12,14,17,21(26),22,24,27(31),28-pentadecaen-13-amine
CID 167105213
6-N,6-N,21-N,21-N-tetraphenyl-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10,12,14,16(32),17(31),18(23),19,21,25,27,29-pentadecaene-6,21-diamine
CID 154591207
N-[4-[4-(4-bromophenyl)phenyl]phenyl]-N,9-diphenylcarbazol-3-amine
CID 121328111

Frequently Asked Questions

What is the IUPAC name of 18-bromo-N,N-diphenyl-1-azahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8(23),9,11,13,15(22),16(21),17,19-undecaen-10-amine?
The IUPAC name of 18-bromo-N,N-diphenyl-1-azahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8(23),9,11,13,15(22),16(21),17,19-undecaen-10-amine (CID 154949808) is 18-bromo-N,N-diphenyl-1-azahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8(23),9,11,13,15(22),16(21),17,19-undecaen-10-amine.
What is the SMILES notation for 18-bromo-N,N-diphenyl-1-azahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8(23),9,11,13,15(22),16(21),17,19-undecaen-10-amine?
The canonical SMILES for 18-bromo-N,N-diphenyl-1-azahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8(23),9,11,13,15(22),16(21),17,19-undecaen-10-amine is Brc1ccc2c(c1)c1ccc3cc(N(c4ccccc4)c4ccccc4)cc4c5ccccc5n2c1c34.
What is the InChIKey of 18-bromo-N,N-diphenyl-1-azahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8(23),9,11,13,15(22),16(21),17,19-undecaen-10-amine?
The InChIKey is WROTUXZVSHCLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21BrN2/c35-23-16-18-32-29(20-23)28-17-15-22-19-26(36(24-9-3-1-4-10-24)25-11-5-2-6-12-25)21-30-27-13-7-8-14-31(27)37(32)34(28)33(22)30/h1-21H.
What are the key properties of 18-bromo-N,N-diphenyl-1-azahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8(23),9,11,13,15(22),16(21),17,19-undecaen-10-amine?
18-bromo-N,N-diphenyl-1-azahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8(23),9,11,13,15(22),16(21),17,19-undecaen-10-amine has a molecular weight of 537.46 g/mol, XLogP of 10.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 18-bromo-N,N-diphenyl-1-azahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8(23),9,11,13,15(22),16(21),17,19-undecaen-10-amine is sourced from PubChem (CID 154949808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).