17-benzhydryl-13,13-dimethyl-N,N-diphenyl-9-oxapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,16,18-octaen-6-amine

C46H37NO — CID 154934611

IUPAC17-benzhydryl-13,13-dimethyl-N,N-diphenyl-9-oxapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,16,18-octaen-6-amine
SMILESCC1(C)CCc2c(C(c3ccccc3)c3ccccc3)ccc3c2c1cc1oc2cc(N(c4ccccc4)c4ccccc4)ccc2c13
InChIInChI=1S/C46H37NO/c1-46(2)28-27-37-36(43(31-15-7-3-8-16-31)32-17-9-4-10-18-32)25-26-39-44(37)40(46)30-42-45(39)38-24-23-35(29-41(38)48-42)47(33-19-11-5-12-20-33)34-21-13-6-14-22-34/h3-26,29-30,43H,27-28H2,1-2H3
InChIKeyRFCBFIVQGPNCPT-UHFFFAOYSA-N
MW619.81 g/mol
LogP12.61
Rot. Bonds6

About 17-benzhydryl-13,13-dimethyl-N,N-diphenyl-9-oxapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,16,18-octaen-6-amine

17-benzhydryl-13,13-dimethyl-N,N-diphenyl-9-oxapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,16,18-octaen-6-amine (PubChem CID 154934611) has the molecular formula C46H37NO and a molecular weight of 619.81 g/mol. Its IUPAC name is 17-benzhydryl-13,13-dimethyl-N,N-diphenyl-9-oxapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,16,18-octaen-6-amine.

Molecular Properties

Compound Name17-benzhydryl-13,13-dimethyl-N,N-diphenyl-9-oxapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,16,18-octaen-6-amine
PubChem CID154934611
Molecular FormulaC46H37NO
Molecular Weight619.81 g/mol
Exact Mass619.29
IUPAC Name17-benzhydryl-13,13-dimethyl-N,N-diphenyl-9-oxapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,16,18-octaen-6-amine
SMILESCC1(C)CCc2c(C(c3ccccc3)c3ccccc3)ccc3c2c1cc1oc2cc(N(c4ccccc4)c4ccccc4)ccc2c13
InChIInChI=1S/C46H37NO/c1-46(2)28-27-37-36(43(31-15-7-3-8-16-31)32-17-9-4-10-18-32)25-26-39-44(37)40(46)30-42-45(39)38-24-23-35(29-41(38)48-42)47(33-19-11-5-12-20-33)34-21-13-6-14-22-34/h3-26,29-30,43H,27-28H2,1-2H3
InChIKeyRFCBFIVQGPNCPT-UHFFFAOYSA-N
XLogP12.61
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.81
LogP ≤ 512.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 17-benzhydryl-13,13-dimethyl-N,N-diphenyl-9-oxapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,16,18-octaen-6-amine with MolForge

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Related Compounds

13,13-dimethyl-6-N,6-N,17-N,17-N-tetraphenyl-9-oxapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,16,18-octaene-6,17-diamine
CID 154934445
6-N,15-N-di(dibenzofuran-2-yl)-19,19-dimethyl-6-N,15-N-diphenyl-9-oxapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,13,15-octaene-6,15-diamine
CID 154934467
N-phenyl-N-[4-[1-[4-(N-phenylanilino)phenyl]ethyl]phenyl]dibenzofuran-3-amine
CID 168810641
2-phenyl-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]naphtho[2,1-b][1]benzofuran-9-amine
CID 177130958
3-N,7-N-bis(4-ethoxyphenyl)-3-N,7-N-diphenyldibenzofuran-3,7-diamine
CID 59103427
1-N,3-N-di(dibenzofuran-3-yl)-1-N,3-N-diphenylbenzene-1,3-diamine
CID 71126632
9-phenyl-N-(3-phenylphenyl)-N-[4-[4-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzofuran-2-yl)phenyl]phenyl]carbazol-3-amine
CID 169029905
5-N,9-N-bis(4-methylphenyl)-5-N,9-N-bis(3-phenylphenyl)naphtho[2,1-b][1]benzofuran-5,9-diamine
CID 130387466
N-[4-[4-(6,6,9,9,11,11-hexamethyl-7,8-dihydrobenzo[b]fluoren-3-yl)phenyl]phenyl]-N-[3-(4-phenylphenyl)phenyl]dibenzofuran-3-amine
CID 169029851
19,19-dimethyl-7-N,15-N-bis(naphtho[2,1-b][1]benzofuran-5-yl)-7-N,15-N-diphenyl-3-oxapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4(9),5,7,11,13,15-octaene-7,15-diamine
CID 152891100
N,7,7,12-tetraphenyl-N-[4-(4-phenylphenyl)phenyl]fluoreno[2,3-b][1]benzofuran-3-amine
CID 171402013
(3R)-5-N'-(2,9-dimethyldibenzofuran-3-yl)-5-N,5-N,5-N'-triphenyl-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine
CID 170780206

Frequently Asked Questions

What is the IUPAC name of 17-benzhydryl-13,13-dimethyl-N,N-diphenyl-9-oxapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,16,18-octaen-6-amine?
The IUPAC name of 17-benzhydryl-13,13-dimethyl-N,N-diphenyl-9-oxapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,16,18-octaen-6-amine (CID 154934611) is 17-benzhydryl-13,13-dimethyl-N,N-diphenyl-9-oxapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,16,18-octaen-6-amine.
What is the SMILES notation for 17-benzhydryl-13,13-dimethyl-N,N-diphenyl-9-oxapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,16,18-octaen-6-amine?
The canonical SMILES for 17-benzhydryl-13,13-dimethyl-N,N-diphenyl-9-oxapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,16,18-octaen-6-amine is CC1(C)CCc2c(C(c3ccccc3)c3ccccc3)ccc3c2c1cc1oc2cc(N(c4ccccc4)c4ccccc4)ccc2c13.
What is the InChIKey of 17-benzhydryl-13,13-dimethyl-N,N-diphenyl-9-oxapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,16,18-octaen-6-amine?
The InChIKey is RFCBFIVQGPNCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H37NO/c1-46(2)28-27-37-36(43(31-15-7-3-8-16-31)32-17-9-4-10-18-32)25-26-39-44(37)40(46)30-42-45(39)38-24-23-35(29-41(38)48-42)47(33-19-11-5-12-20-33)34-21-13-6-14-22-34/h3-26,29-30,43H,27-28H2,1-2H3.
What are the key properties of 17-benzhydryl-13,13-dimethyl-N,N-diphenyl-9-oxapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,16,18-octaen-6-amine?
17-benzhydryl-13,13-dimethyl-N,N-diphenyl-9-oxapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,16,18-octaen-6-amine has a molecular weight of 619.81 g/mol, XLogP of 12.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-benzhydryl-13,13-dimethyl-N,N-diphenyl-9-oxapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,16,18-octaen-6-amine is sourced from PubChem (CID 154934611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).