11-methyl-N,N-diphenyl-8,14-dithia-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

C31H22BNS2 — CID 147380591

IUPAC11-methyl-N,N-diphenyl-8,14-dithia-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
SMILESCc1cc2c3c(c1)Sc1cc(N(c4ccccc4)c4ccccc4)ccc1B3c1ccccc1S2
InChIInChI=1S/C31H22BNS2/c1-21-18-29-31-30(19-21)35-28-20-24(16-17-26(28)32(31)25-14-8-9-15-27(25)34-29)33(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-20H,1H3
InChIKeyDKWWIWRIAFJMCM-UHFFFAOYSA-N
MW483.47 g/mol
LogP6.91
Rot. Bonds3

About 11-methyl-N,N-diphenyl-8,14-dithia-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

11-methyl-N,N-diphenyl-8,14-dithia-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 (PubChem CID 147380591) has the molecular formula C31H22BNS2 and a molecular weight of 483.47 g/mol. Its IUPAC name is 11-methyl-N,N-diphenyl-8,14-dithia-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.

Molecular Properties

Compound Name11-methyl-N,N-diphenyl-8,14-dithia-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
PubChem CID147380591
Molecular FormulaC31H22BNS2
Molecular Weight483.47 g/mol
Exact Mass483.13
IUPAC Name11-methyl-N,N-diphenyl-8,14-dithia-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
SMILESCc1cc2c3c(c1)Sc1cc(N(c4ccccc4)c4ccccc4)ccc1B3c1ccccc1S2
InChIInChI=1S/C31H22BNS2/c1-21-18-29-31-30(19-21)35-28-20-24(16-17-26(28)32(31)25-14-8-9-15-27(25)34-29)33(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-20H,1H3
InChIKeyDKWWIWRIAFJMCM-UHFFFAOYSA-N
XLogP6.91
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.47
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 11-methyl-N,N-diphenyl-8,14-dithia-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 with MolForge

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Related Compounds

N,N-diphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-amine
CID 140728593
14-N,14-N,36-N,36-N-tetraphenyl-11,39-dithia-1,5-diaza-18,32-diboratridecacyclo[25.17.1.15,19.16,10.132,40.02,26.04,24.012,17.031,45.033,38.018,48.023,47.044,46]octatetraconta-2(26),3,6(48),7,9,12(17),13,15,19(47),20,22,24,27,29,31(45),33(38),34,36,40,42,44(46)-henicosaene-14,36-diamine
CID 157456802
26-methyl-12-N,12-N,20-N,20-N-tetraphenyl-9-oxa-23-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-12,20-diamine
CID 164770017
13-N,13-N,36-N,36-N-tetraphenyl-16,33-dithia-22,27-diaza-9,40-diboratridecacyclo[25.17.1.14,8.19,17.128,32.02,26.03,23.010,15.034,39.041,45.021,47.022,48.040,46]octatetraconta-1(44),2(26),3(23),4,6,8(48),10(15),11,13,17,19,21(47),24,28(46),29,31,34(39),35,37,41(45),42-henicosaene-13,36-diamine
CID 160798022
26-methyl-N,N,9-triphenyl-23-thia-1,9-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine
CID 164770962
N,N-diphenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-22-oxa-12,16-dithia-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23,25,27-dodecaen-9-amine
CID 164807398
3-bromo-N,N-diphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-7-amine
CID 164807451
9,9,26-trimethyl-N,N-diphenyl-23-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine
CID 164770487
11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-N,N-diphenyl-8,14-dithia-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;11-[3-(3-tert-butylphenyl)-5-(10-phenylanthracen-9-yl)phenyl]-N,N-diphenyl-8,14-dithia-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;11-[3-(3,5-ditert-butylphenyl)-5-(10-phenylanthracen-9-yl)phenyl]-N,N-diphenyl-8,14-dithia-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;N,N-diphenyl-11-[3-(10-phenylanthracen-9-yl)-5-propan-2-ylphenyl]-8,14-dithia-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
CID 160683619
18-N,18-N,43-N,43-N,27,34-hexakis-phenyl-21,40-dithia-27,34-diaza-1,14-diboradodecacyclo[33.11.1.114,22.02,33.04,31.05,10.011,30.013,28.015,20.039,47.041,46.026,48]octatetraconta-2,4(31),5,7,9,11(30),12,15(20),16,18,22,24,26(48),28,32,35(47),36,38,41(46),42,44-henicosaene-18,43-diamine
CID 163509778
5-N,5-N-bis(4-tert-butylphenyl)-11-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-17-N,17-N-diphenyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine
CID 168725557
12-N,12-N,27-N,27-N-tetraphenyl-9,24,30-trithia-15-aza-2,37-diboraundecacyclo[20.17.1.12,10.125,29.03,8.015,40.016,21.023,38.031,36.014,42.037,41]dotetraconta-1(39),3,5,7,10,12,14(42),16,18,20,22(40),23(38),25,27,29(41),31,33,35-octadecaene-12,27-diamine
CID 156686613

Frequently Asked Questions

What is the IUPAC name of 11-methyl-N,N-diphenyl-8,14-dithia-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?
The IUPAC name of 11-methyl-N,N-diphenyl-8,14-dithia-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 (CID 147380591) is 11-methyl-N,N-diphenyl-8,14-dithia-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.
What is the SMILES notation for 11-methyl-N,N-diphenyl-8,14-dithia-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?
The canonical SMILES for 11-methyl-N,N-diphenyl-8,14-dithia-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 is Cc1cc2c3c(c1)Sc1cc(N(c4ccccc4)c4ccccc4)ccc1B3c1ccccc1S2.
What is the InChIKey of 11-methyl-N,N-diphenyl-8,14-dithia-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?
The InChIKey is DKWWIWRIAFJMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22BNS2/c1-21-18-29-31-30(19-21)35-28-20-24(16-17-26(28)32(31)25-14-8-9-15-27(25)34-29)33(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-20H,1H3.
What are the key properties of 11-methyl-N,N-diphenyl-8,14-dithia-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?
11-methyl-N,N-diphenyl-8,14-dithia-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 has a molecular weight of 483.47 g/mol, XLogP of 6.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-N,N-diphenyl-8,14-dithia-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 is sourced from PubChem (CID 147380591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).