12-bis(2,4,6-trimethylphenyl)boranyl-N,N-dimethyl-5,20-diphenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2,4,6,8,10,12,15,17(22),18,20-undecaen-9-amine

C54H48BN — CID 177471421

IUPAC12-bis(2,4,6-trimethylphenyl)boranyl-N,N-dimethyl-5,20-diphenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2,4,6,8,10,12,15,17(22),18,20-undecaen-9-amine
SMILESCc1cc(C)c(B(c2c(C)cc(C)cc2C)c2cc3ccc4ccc(-c5ccccc5)cc4c3c3c2cc(N(C)C)c2ccc(-c4ccccc4)cc23)c(C)c1
InChIInChI=1S/C54H48BN/c1-33-25-35(3)53(36(4)26-33)55(54-37(5)27-34(2)28-38(54)6)49-31-44-22-20-41-19-21-42(39-15-11-9-12-16-39)29-46(41)51(44)52-47-30-43(40-17-13-10-14-18-40)23-24-45(47)50(56(7)8)32-48(49)52/h9-32H,1-8H3
InChIKeyJIPSLNGXZLKOQL-UHFFFAOYSA-N
MW721.80 g/mol
LogP12.07
Rot. Bonds6

About 12-bis(2,4,6-trimethylphenyl)boranyl-N,N-dimethyl-5,20-diphenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2,4,6,8,10,12,15,17(22),18,20-undecaen-9-amine

12-bis(2,4,6-trimethylphenyl)boranyl-N,N-dimethyl-5,20-diphenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2,4,6,8,10,12,15,17(22),18,20-undecaen-9-amine (PubChem CID 177471421) has the molecular formula C54H48BN and a molecular weight of 721.80 g/mol. Its IUPAC name is 12-bis(2,4,6-trimethylphenyl)boranyl-N,N-dimethyl-5,20-diphenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2,4,6,8,10,12,15,17(22),18,20-undecaen-9-amine.

Molecular Properties

Compound Name12-bis(2,4,6-trimethylphenyl)boranyl-N,N-dimethyl-5,20-diphenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2,4,6,8,10,12,15,17(22),18,20-undecaen-9-amine
PubChem CID177471421
Molecular FormulaC54H48BN
Molecular Weight721.80 g/mol
Exact Mass721.39
IUPAC Name12-bis(2,4,6-trimethylphenyl)boranyl-N,N-dimethyl-5,20-diphenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2,4,6,8,10,12,15,17(22),18,20-undecaen-9-amine
SMILESCc1cc(C)c(B(c2c(C)cc(C)cc2C)c2cc3ccc4ccc(-c5ccccc5)cc4c3c3c2cc(N(C)C)c2ccc(-c4ccccc4)cc23)c(C)c1
InChIInChI=1S/C54H48BN/c1-33-25-35(3)53(36(4)26-33)55(54-37(5)27-34(2)28-38(54)6)49-31-44-22-20-41-19-21-42(39-15-11-9-12-16-39)29-46(41)51(44)52-47-30-43(40-17-13-10-14-18-40)23-24-45(47)50(56(7)8)32-48(49)52/h9-32H,1-8H3
InChIKeyJIPSLNGXZLKOQL-UHFFFAOYSA-N
XLogP12.07
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.80
LogP ≤ 512.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 12-bis(2,4,6-trimethylphenyl)boranyl-N,N-dimethyl-5,20-diphenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2,4,6,8,10,12,15,17(22),18,20-undecaen-9-amine with MolForge

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Related Compounds

(7-tert-butyl-3-phenylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane
CID 59390352
ethane;(8-methyl-6-phenylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane
CID 143594205
bis(2,4,6-trimethylphenyl)-[3,6,8-tris(4-tert-butylphenyl)pyren-1-yl]borane;bis(2,4,6-trimethylphenyl)-[3,6,8-tris(4-methylphenyl)pyren-1-yl]borane;(6,8-diphenylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane
CID 158931954
6-bis(2,4,6-trimethylphenyl)boranyl-3,8-dimethyl-N-naphthalen-2-yl-N-phenylpyren-1-amine
CID 140727779
6-bis(2,4,6-trimethylphenyl)boranyl-N-phenanthren-2-yl-N-(2,4,6-trimethylphenyl)pyren-1-amine
CID 140727737
4-[4-bis(2,4,6-trimethylphenyl)boranyl-3,5-dimethylphenyl]-N,N-diphenylaniline
CID 102186845
[3,8-bis(3-tert-butylphenyl)pyren-1-yl]-bis(2,4,6-trimethylphenyl)borane;[3,8-bis(3-methylphenyl)pyren-1-yl]-bis(2,4,6-trimethylphenyl)borane;(3,8-dinaphthalen-2-ylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane
CID 158491496
benzo[k]phenanthridin-8-yl-[4-[2-[4-[(3-benzo[k]phenanthridin-3-ylphenyl)-(2,4,6-trimethylphenyl)boranyl]-3,5-dimethylphenyl]ethyl]-2,6-dimethylphenyl]-(2,4,6-trimethylphenyl)borane
CID 174010575
6-[(2,4-dimethylphenyl)-(2,4,6-trimethylphenyl)boranyl]-N-(4-methylphenyl)-N-naphthalen-2-ylpyren-1-amine
CID 140727741
1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(2-methyl-4-phenylphenyl)pyrene-1,6-diamine
CID 129062606
N-[4-[4-[[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-diphenylsilyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 101432253
N-methyl-N-(4-phenylphenyl)chrysen-6-amine
CID 139546740

Frequently Asked Questions

What is the IUPAC name of 12-bis(2,4,6-trimethylphenyl)boranyl-N,N-dimethyl-5,20-diphenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2,4,6,8,10,12,15,17(22),18,20-undecaen-9-amine?
The IUPAC name of 12-bis(2,4,6-trimethylphenyl)boranyl-N,N-dimethyl-5,20-diphenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2,4,6,8,10,12,15,17(22),18,20-undecaen-9-amine (CID 177471421) is 12-bis(2,4,6-trimethylphenyl)boranyl-N,N-dimethyl-5,20-diphenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2,4,6,8,10,12,15,17(22),18,20-undecaen-9-amine.
What is the SMILES notation for 12-bis(2,4,6-trimethylphenyl)boranyl-N,N-dimethyl-5,20-diphenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2,4,6,8,10,12,15,17(22),18,20-undecaen-9-amine?
The canonical SMILES for 12-bis(2,4,6-trimethylphenyl)boranyl-N,N-dimethyl-5,20-diphenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2,4,6,8,10,12,15,17(22),18,20-undecaen-9-amine is Cc1cc(C)c(B(c2c(C)cc(C)cc2C)c2cc3ccc4ccc(-c5ccccc5)cc4c3c3c2cc(N(C)C)c2ccc(-c4ccccc4)cc23)c(C)c1.
What is the InChIKey of 12-bis(2,4,6-trimethylphenyl)boranyl-N,N-dimethyl-5,20-diphenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2,4,6,8,10,12,15,17(22),18,20-undecaen-9-amine?
The InChIKey is JIPSLNGXZLKOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H48BN/c1-33-25-35(3)53(36(4)26-33)55(54-37(5)27-34(2)28-38(54)6)49-31-44-22-20-41-19-21-42(39-15-11-9-12-16-39)29-46(41)51(44)52-47-30-43(40-17-13-10-14-18-40)23-24-45(47)50(56(7)8)32-48(49)52/h9-32H,1-8H3.
What are the key properties of 12-bis(2,4,6-trimethylphenyl)boranyl-N,N-dimethyl-5,20-diphenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2,4,6,8,10,12,15,17(22),18,20-undecaen-9-amine?
12-bis(2,4,6-trimethylphenyl)boranyl-N,N-dimethyl-5,20-diphenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2,4,6,8,10,12,15,17(22),18,20-undecaen-9-amine has a molecular weight of 721.80 g/mol, XLogP of 12.07, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-bis(2,4,6-trimethylphenyl)boranyl-N,N-dimethyl-5,20-diphenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2,4,6,8,10,12,15,17(22),18,20-undecaen-9-amine is sourced from PubChem (CID 177471421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).