N-(4-methylphenyl)-N-(1-phenylnaphthalen-2-yl)-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-amine

C41H28BNO2 — CID 171728566

IUPACN-(4-methylphenyl)-N-(1-phenylnaphthalen-2-yl)-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-amine
SMILESCc1ccc(N(c2cc3c4c(c2)Oc2ccccc2B4c2ccccc2O3)c2ccc3ccccc3c2-c2ccccc2)cc1
InChIInChI=1S/C41H28BNO2/c1-27-19-22-30(23-20-27)43(35-24-21-28-11-5-6-14-32(28)40(35)29-12-3-2-4-13-29)31-25-38-41-39(26-31)45-37-18-10-8-16-34(37)42(41)33-15-7-9-17-36(33)44-38/h2-26H,1H3
InChIKeyOWWAVPMDWKFCNP-UHFFFAOYSA-N
MW577.49 g/mol
LogP9.01
Rot. Bonds4

About N-(4-methylphenyl)-N-(1-phenylnaphthalen-2-yl)-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-amine

N-(4-methylphenyl)-N-(1-phenylnaphthalen-2-yl)-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-amine (PubChem CID 171728566) has the molecular formula C41H28BNO2 and a molecular weight of 577.49 g/mol. Its IUPAC name is N-(4-methylphenyl)-N-(1-phenylnaphthalen-2-yl)-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-amine.

Molecular Properties

Compound NameN-(4-methylphenyl)-N-(1-phenylnaphthalen-2-yl)-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-amine
PubChem CID171728566
Molecular FormulaC41H28BNO2
Molecular Weight577.49 g/mol
Exact Mass577.22
IUPAC NameN-(4-methylphenyl)-N-(1-phenylnaphthalen-2-yl)-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-amine
SMILESCc1ccc(N(c2cc3c4c(c2)Oc2ccccc2B4c2ccccc2O3)c2ccc3ccccc3c2-c2ccccc2)cc1
InChIInChI=1S/C41H28BNO2/c1-27-19-22-30(23-20-27)43(35-24-21-28-11-5-6-14-32(28)40(35)29-12-3-2-4-13-29)31-25-38-41-39(26-31)45-37-18-10-8-16-34(37)42(41)33-15-7-9-17-36(33)44-38/h2-26H,1H3
InChIKeyOWWAVPMDWKFCNP-UHFFFAOYSA-N
XLogP9.01
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.49
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(4-methylphenyl)-N-(1-phenylnaphthalen-2-yl)-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-amine with MolForge

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Related Compounds

N,N-bis(4-methylphenyl)-12,18-dioxa-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaen-15-amine
CID 144879635
N-phenyl-N-(7-phenyl-1-benzofuran-6-yl)-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-amine
CID 171729246
11-[4-(10-phenylanthracen-9-yl)phenyl]-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-nonaene
CID 158344180
5,11-bis(10-phenylanthracen-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 161009582
N-(4-methylphenyl)-N-(1-naphthalen-2-ylnaphthalen-2-yl)dibenzofuran-2-amine
CID 164774292
N,1-diphenyl-N-[3-[4-[3-(N-phenylanilino)phenyl]phenyl]phenyl]naphthalen-2-amine
CID 176611838
9-N,9-N,15-N,15-N,25-N,25-N-hexakis-phenyl-12,18,22,28-tetraoxa-20-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-9,15,25-triamine
CID 156680651
5-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 159026532
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
N,1-diphenyl-N-[4-[4-[4-(N-(2-phenylphenyl)anilino)phenyl]phenyl]phenyl]naphthalen-2-amine
CID 176611759
11-phenyl-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]naphtho[2,1-b][1]benzofuran-10-amine
CID 170675098
4,18-di(phenanthren-9-yl)-N,N-diphenyl-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 153317475

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-N-(1-phenylnaphthalen-2-yl)-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-amine?
The IUPAC name of N-(4-methylphenyl)-N-(1-phenylnaphthalen-2-yl)-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-amine (CID 171728566) is N-(4-methylphenyl)-N-(1-phenylnaphthalen-2-yl)-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-amine.
What is the SMILES notation for N-(4-methylphenyl)-N-(1-phenylnaphthalen-2-yl)-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-amine?
The canonical SMILES for N-(4-methylphenyl)-N-(1-phenylnaphthalen-2-yl)-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-amine is Cc1ccc(N(c2cc3c4c(c2)Oc2ccccc2B4c2ccccc2O3)c2ccc3ccccc3c2-c2ccccc2)cc1.
What is the InChIKey of N-(4-methylphenyl)-N-(1-phenylnaphthalen-2-yl)-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-amine?
The InChIKey is OWWAVPMDWKFCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28BNO2/c1-27-19-22-30(23-20-27)43(35-24-21-28-11-5-6-14-32(28)40(35)29-12-3-2-4-13-29)31-25-38-41-39(26-31)45-37-18-10-8-16-34(37)42(41)33-15-7-9-17-36(33)44-38/h2-26H,1H3.
What are the key properties of N-(4-methylphenyl)-N-(1-phenylnaphthalen-2-yl)-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-amine?
N-(4-methylphenyl)-N-(1-phenylnaphthalen-2-yl)-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-amine has a molecular weight of 577.49 g/mol, XLogP of 9.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-N-(1-phenylnaphthalen-2-yl)-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-amine is sourced from PubChem (CID 171728566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).