17-(3,6-dimethylcarbazol-9-yl)-N,N-bis(4-methylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine

C46H35BN2O2 — CID 158320324

IUPAC17-(3,6-dimethylcarbazol-9-yl)-N,N-bis(4-methylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc3c(c2)Oc2cccc4c2B3c2ccc(-n3c5ccc(C)cc5c5cc(C)ccc53)cc2O4)cc1
InChIInChI=1S/C46H35BN2O2/c1-28-8-14-32(15-9-28)48(33-16-10-29(2)11-17-33)34-18-20-38-44(26-34)50-42-6-5-7-43-46(42)47(38)39-21-19-35(27-45(39)51-43)49-40-22-12-30(3)24-36(40)37-25-31(4)13-23-41(37)49/h5-27H,1-4H3
InChIKeyLWRDKLASLSBWJM-UHFFFAOYSA-N
MW658.61 g/mol
LogP10.21
Rot. Bonds4

About 17-(3,6-dimethylcarbazol-9-yl)-N,N-bis(4-methylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine

17-(3,6-dimethylcarbazol-9-yl)-N,N-bis(4-methylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine (PubChem CID 158320324) has the molecular formula C46H35BN2O2 and a molecular weight of 658.61 g/mol. Its IUPAC name is 17-(3,6-dimethylcarbazol-9-yl)-N,N-bis(4-methylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine.

Molecular Properties

Compound Name17-(3,6-dimethylcarbazol-9-yl)-N,N-bis(4-methylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
PubChem CID158320324
Molecular FormulaC46H35BN2O2
Molecular Weight658.61 g/mol
Exact Mass658.28
IUPAC Name17-(3,6-dimethylcarbazol-9-yl)-N,N-bis(4-methylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc3c(c2)Oc2cccc4c2B3c2ccc(-n3c5ccc(C)cc5c5cc(C)ccc53)cc2O4)cc1
InChIInChI=1S/C46H35BN2O2/c1-28-8-14-32(15-9-28)48(33-16-10-29(2)11-17-33)34-18-20-38-44(26-34)50-42-6-5-7-43-46(42)47(38)39-21-19-35(27-45(39)51-43)49-40-22-12-30(3)24-36(40)37-25-31(4)13-23-41(37)49/h5-27H,1-4H3
InChIKeyLWRDKLASLSBWJM-UHFFFAOYSA-N
XLogP10.21
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.61
LogP ≤ 510.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 17-(3,6-dimethylcarbazol-9-yl)-N,N-bis(4-methylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine with MolForge

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Related Compounds

N,N-bis(4-propan-2-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;17-(3,6-dimethylcarbazol-9-yl)-N,N-bis(4-methylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;9-[17-(3,6-dimethylcarbazol-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-3,6-dimethylcarbazole;4,18-di(propan-2-yl)-N,N-bis(4-propan-2-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine
CID 158320322
9-[17-(3,6-dimethylcarbazol-9-yl)-11-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-3,6-dimethylcarbazole
CID 144879634
9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-3,6-dimethylcarbazole
CID 163727345
5-N,17-N-di(dibenzothiophen-2-yl)-5-N,17-N-bis(4-methylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine
CID 144878790
9-[4-(5,17-dimethyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-3-methylphenyl]-3,6-dimethylcarbazole
CID 144879672
5-N,17-N-di(dibenzofuran-4-yl)-5-N,17-N-bis(4-methylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine
CID 144879117
5-N,17-N-diphenyl-5-N,17-N-bis(9-phenylcarbazol-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine
CID 144878796
N,N,7,11,18-pentakis-phenyl-15,21-dioxa-11-aza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16,18,20(28),22(27),23,25-dodecaen-24-amine
CID 144879620
8-N,8-N,28-N,28-N,11,25-hexakis-phenyl-15,21-dioxa-11,25-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5(10),6,8,13,16(35),17,19,22,24(32),26(31),27,29,33-pentadecaene-8,28-diamine
CID 144879229
N,N-diphenyl-5,17-bis(9-phenylcarbazol-3-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine
CID 153317209
17-(3,6-dimethylcarbazol-9-yl)-N,N-bis(4-methylphenyl)-14-naphthalen-2-yl-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine
CID 158347462
13,25,37-trimethyl-8-N,20-N,32-N-tris(4-methylphenyl)-8-N,20-N,32-N-tris(9-phenylcarbazol-3-yl)-11,23,35-trioxa-1-aza-4,16,28-triboradodecacyclo[22.16.2.128,36.02,15.03,12.04,39.05,10.016,42.017,22.027,41.029,34.040,43]tritetraconta-2,5(10),6,8,12,14,17(22),18,20,24,26,29(34),30,32,36,38,40(43),41-octadecaene-8,20,32-triamine
CID 158194839

Frequently Asked Questions

What is the IUPAC name of 17-(3,6-dimethylcarbazol-9-yl)-N,N-bis(4-methylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?
The IUPAC name of 17-(3,6-dimethylcarbazol-9-yl)-N,N-bis(4-methylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine (CID 158320324) is 17-(3,6-dimethylcarbazol-9-yl)-N,N-bis(4-methylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine.
What is the SMILES notation for 17-(3,6-dimethylcarbazol-9-yl)-N,N-bis(4-methylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?
The canonical SMILES for 17-(3,6-dimethylcarbazol-9-yl)-N,N-bis(4-methylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine is Cc1ccc(N(c2ccc(C)cc2)c2ccc3c(c2)Oc2cccc4c2B3c2ccc(-n3c5ccc(C)cc5c5cc(C)ccc53)cc2O4)cc1.
What is the InChIKey of 17-(3,6-dimethylcarbazol-9-yl)-N,N-bis(4-methylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?
The InChIKey is LWRDKLASLSBWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H35BN2O2/c1-28-8-14-32(15-9-28)48(33-16-10-29(2)11-17-33)34-18-20-38-44(26-34)50-42-6-5-7-43-46(42)47(38)39-21-19-35(27-45(39)51-43)49-40-22-12-30(3)24-36(40)37-25-31(4)13-23-41(37)49/h5-27H,1-4H3.
What are the key properties of 17-(3,6-dimethylcarbazol-9-yl)-N,N-bis(4-methylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?
17-(3,6-dimethylcarbazol-9-yl)-N,N-bis(4-methylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine has a molecular weight of 658.61 g/mol, XLogP of 10.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(3,6-dimethylcarbazol-9-yl)-N,N-bis(4-methylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine is sourced from PubChem (CID 158320324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).