6-phenyl-2,10,18-triaza-11-boranonacyclo[16.13.2.02,10.03,8.011,32.012,17.019,28.022,27.029,33]tritriaconta-1(32),3(8),4,6,12,14,16,19(28),20,22,24,26,29(33),30-tetradecaen-9-one

C35H20BN3O — CID 167514272

IUPAC6-phenyl-2,10,18-triaza-11-boranonacyclo[16.13.2.02,10.03,8.011,32.012,17.019,28.022,27.029,33]tritriaconta-1(32),3(8),4,6,12,14,16,19(28),20,22,24,26,29(33),30-tetradecaen-9-one
SMILESO=c1c2cc(-c3ccccc3)ccc2n2n1B1c3ccccc3-n3c4ccc5ccccc5c4c4ccc-2c1c43
InChIInChI=1S/C35H20BN3O/c40-35-26-20-23(21-8-2-1-3-9-21)15-17-28(26)38-31-19-16-25-32-24-11-5-4-10-22(24)14-18-30(32)37-29-13-7-6-12-27(29)36(39(35)38)33(31)34(25)37/h1-20H
InChIKeyAQPUDNTYNCXXGA-UHFFFAOYSA-N
MW509.38 g/mol
LogP5.99
Rot. Bonds1

About 6-phenyl-2,10,18-triaza-11-boranonacyclo[16.13.2.02,10.03,8.011,32.012,17.019,28.022,27.029,33]tritriaconta-1(32),3(8),4,6,12,14,16,19(28),20,22,24,26,29(33),30-tetradecaen-9-one

6-phenyl-2,10,18-triaza-11-boranonacyclo[16.13.2.02,10.03,8.011,32.012,17.019,28.022,27.029,33]tritriaconta-1(32),3(8),4,6,12,14,16,19(28),20,22,24,26,29(33),30-tetradecaen-9-one (PubChem CID 167514272) has the molecular formula C35H20BN3O and a molecular weight of 509.38 g/mol. Its IUPAC name is 6-phenyl-2,10,18-triaza-11-boranonacyclo[16.13.2.02,10.03,8.011,32.012,17.019,28.022,27.029,33]tritriaconta-1(32),3(8),4,6,12,14,16,19(28),20,22,24,26,29(33),30-tetradecaen-9-one.

Molecular Properties

Compound Name6-phenyl-2,10,18-triaza-11-boranonacyclo[16.13.2.02,10.03,8.011,32.012,17.019,28.022,27.029,33]tritriaconta-1(32),3(8),4,6,12,14,16,19(28),20,22,24,26,29(33),30-tetradecaen-9-one
PubChem CID167514272
Molecular FormulaC35H20BN3O
Molecular Weight509.38 g/mol
Exact Mass509.17
IUPAC Name6-phenyl-2,10,18-triaza-11-boranonacyclo[16.13.2.02,10.03,8.011,32.012,17.019,28.022,27.029,33]tritriaconta-1(32),3(8),4,6,12,14,16,19(28),20,22,24,26,29(33),30-tetradecaen-9-one
SMILESO=c1c2cc(-c3ccccc3)ccc2n2n1B1c3ccccc3-n3c4ccc5ccccc5c4c4ccc-2c1c43
InChIInChI=1S/C35H20BN3O/c40-35-26-20-23(21-8-2-1-3-9-21)15-17-28(26)38-31-19-16-25-32-24-11-5-4-10-22(24)14-18-30(32)37-29-13-7-6-12-27(29)36(39(35)38)33(31)34(25)37/h1-20H
InChIKeyAQPUDNTYNCXXGA-UHFFFAOYSA-N
XLogP5.99
TPSA31.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.38
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-phenyl-2,10,18-triaza-11-boranonacyclo[16.13.2.02,10.03,8.011,32.012,17.019,28.022,27.029,33]tritriaconta-1(32),3(8),4,6,12,14,16,19(28),20,22,24,26,29(33),30-tetradecaen-9-one with MolForge

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Related Compounds

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CID 168759491
7-naphthalen-1-yl-2-phenylbenzo[c]carbazole
CID 130351033
7-naphthalen-1-yl-2-(6-phenylnaphthalen-2-yl)benzo[c]carbazole
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3-(7-naphthalen-1-ylbenzo[c]carbazol-2-yl)-7-(4-phenylphenyl)benzo[c]carbazole
CID 130351412
2-(7-naphthalen-1-ylbenzo[c]carbazol-3-yl)-7-(4-phenylphenyl)benzo[c]carbazole;7-phenyl-2-(7-phenylbenzo[c]carbazol-10-yl)benzo[c]carbazole
CID 160886256
5,20,36,51-tetraza-1,32-diboranonadecacyclo[34.26.2.216,19.120,27.151,58.02,35.04,33.05,17.06,15.09,14.018,32.021,26.037,46.040,45.047,64.050,63.052,57.031,66.062,65]octahexaconta-2,4(33),6(15),7,9,11,13,16,18,21,23,25,27,29,31(66),34,37(46),38,40,42,44,47(64),48,50(63),52,54,56,58,60,62(65),67-hentriacontaene
CID 167378286
9-naphthalen-1-yl-14-(6-phenylnaphthalen-1-yl)-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 142551551
16-(3-phenylphenyl)-12-azahexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13(18),14,16,19(23),20-undecaene
CID 148871817
7-phenyl-10-[7-(3-phenylphenyl)benzo[c]carbazol-10-yl]benzo[c]carbazole
CID 129290171
10-[3-(4-bromophenyl)phenyl]-7-naphthalen-1-ylbenzo[c]carbazole
CID 122595386
2-(7-naphthalen-1-ylbenzo[c]carbazol-2-yl)-7-phenylbenzo[c]carbazole
CID 131979777
9,24-bis(4-phenylphenyl)-9,24-diazahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 146253453

Frequently Asked Questions

What is the IUPAC name of 6-phenyl-2,10,18-triaza-11-boranonacyclo[16.13.2.02,10.03,8.011,32.012,17.019,28.022,27.029,33]tritriaconta-1(32),3(8),4,6,12,14,16,19(28),20,22,24,26,29(33),30-tetradecaen-9-one?
The IUPAC name of 6-phenyl-2,10,18-triaza-11-boranonacyclo[16.13.2.02,10.03,8.011,32.012,17.019,28.022,27.029,33]tritriaconta-1(32),3(8),4,6,12,14,16,19(28),20,22,24,26,29(33),30-tetradecaen-9-one (CID 167514272) is 6-phenyl-2,10,18-triaza-11-boranonacyclo[16.13.2.02,10.03,8.011,32.012,17.019,28.022,27.029,33]tritriaconta-1(32),3(8),4,6,12,14,16,19(28),20,22,24,26,29(33),30-tetradecaen-9-one.
What is the SMILES notation for 6-phenyl-2,10,18-triaza-11-boranonacyclo[16.13.2.02,10.03,8.011,32.012,17.019,28.022,27.029,33]tritriaconta-1(32),3(8),4,6,12,14,16,19(28),20,22,24,26,29(33),30-tetradecaen-9-one?
The canonical SMILES for 6-phenyl-2,10,18-triaza-11-boranonacyclo[16.13.2.02,10.03,8.011,32.012,17.019,28.022,27.029,33]tritriaconta-1(32),3(8),4,6,12,14,16,19(28),20,22,24,26,29(33),30-tetradecaen-9-one is O=c1c2cc(-c3ccccc3)ccc2n2n1B1c3ccccc3-n3c4ccc5ccccc5c4c4ccc-2c1c43.
What is the InChIKey of 6-phenyl-2,10,18-triaza-11-boranonacyclo[16.13.2.02,10.03,8.011,32.012,17.019,28.022,27.029,33]tritriaconta-1(32),3(8),4,6,12,14,16,19(28),20,22,24,26,29(33),30-tetradecaen-9-one?
The InChIKey is AQPUDNTYNCXXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20BN3O/c40-35-26-20-23(21-8-2-1-3-9-21)15-17-28(26)38-31-19-16-25-32-24-11-5-4-10-22(24)14-18-30(32)37-29-13-7-6-12-27(29)36(39(35)38)33(31)34(25)37/h1-20H.
What are the key properties of 6-phenyl-2,10,18-triaza-11-boranonacyclo[16.13.2.02,10.03,8.011,32.012,17.019,28.022,27.029,33]tritriaconta-1(32),3(8),4,6,12,14,16,19(28),20,22,24,26,29(33),30-tetradecaen-9-one?
6-phenyl-2,10,18-triaza-11-boranonacyclo[16.13.2.02,10.03,8.011,32.012,17.019,28.022,27.029,33]tritriaconta-1(32),3(8),4,6,12,14,16,19(28),20,22,24,26,29(33),30-tetradecaen-9-one has a molecular weight of 509.38 g/mol, XLogP of 5.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-2,10,18-triaza-11-boranonacyclo[16.13.2.02,10.03,8.011,32.012,17.019,28.022,27.029,33]tritriaconta-1(32),3(8),4,6,12,14,16,19(28),20,22,24,26,29(33),30-tetradecaen-9-one is sourced from PubChem (CID 167514272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).