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

C45H36N2O — CID 154934445

IUPAC13,13-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
SMILESCC1(C)CCc2c(N(c3ccccc3)c3ccccc3)ccc3c2c1cc1oc2cc(N(c4ccccc4)c4ccccc4)ccc2c13
InChIInChI=1S/C45H36N2O/c1-45(2)28-27-36-40(47(33-19-11-5-12-20-33)34-21-13-6-14-22-34)26-25-38-43(36)39(45)30-42-44(38)37-24-23-35(29-41(37)48-42)46(31-15-7-3-8-16-31)32-17-9-4-10-18-32/h3-26,29-30H,27-28H2,1-2H3
InChIKeyXBOXQUNUXUBNQY-UHFFFAOYSA-N
MW620.80 g/mol
LogP12.90
Rot. Bonds6

About 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

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 (PubChem CID 154934445) has the molecular formula C45H36N2O and a molecular weight of 620.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13,13-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
PubChem CID154934445
Molecular FormulaC45H36N2O
Molecular Weight620.80 g/mol
Exact Mass620.28
IUPAC Name13,13-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
SMILESCC1(C)CCc2c(N(c3ccccc3)c3ccccc3)ccc3c2c1cc1oc2cc(N(c4ccccc4)c4ccccc4)ccc2c13
InChIInChI=1S/C45H36N2O/c1-45(2)28-27-36-40(47(33-19-11-5-12-20-33)34-21-13-6-14-22-34)26-25-38-43(36)39(45)30-42-44(38)37-24-23-35(29-41(37)48-42)46(31-15-7-3-8-16-31)32-17-9-4-10-18-32/h3-26,29-30H,27-28H2,1-2H3
InChIKeyXBOXQUNUXUBNQY-UHFFFAOYSA-N
XLogP12.90
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.80
LogP ≤ 512.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
4-N-dibenzofuran-3-yl-2-methyl-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 134471591
1-N,4-N,4-N-tri(dibenzofuran-3-yl)-2-methyl-1-N-phenylbenzene-1,4-diamine
CID 134471596
1-N-dibenzofuran-3-yl-1-N,7-N,7-N-triphenyldibenzofuran-1,7-diamine
CID 146573998
(3R)-5-N-dibenzofuran-3-yl-5-N,5-N'-diphenyl-5-N'-(2-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine
CID 170780080
2-N,8-N-diphenyl-8-N-[4-(N-phenylanilino)naphthalen-1-yl]-2-N-[4-(N-phenylanilino)phenyl]dibenzofuran-2,8-diamine
CID 145264526
2-N,2-N-di(dibenzofuran-3-yl)-9,9-dimethyl-7-N-phenanthren-9-yl-7-N-phenylfluorene-2,7-diamine
CID 89295879
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CCc2c(N(c3ccccc3)c3ccccc3)ccc3c2c1cc1oc2cc(N(c4ccccc4)c4ccccc4)ccc2c13.
What is the InChIKey of 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?
The InChIKey is XBOXQUNUXUBNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36N2O/c1-45(2)28-27-36-40(47(33-19-11-5-12-20-33)34-21-13-6-14-22-34)26-25-38-43(36)39(45)30-42-44(38)37-24-23-35(29-41(37)48-42)46(31-15-7-3-8-16-31)32-17-9-4-10-18-32/h3-26,29-30H,27-28H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 620.80 g/mol, XLogP of 12.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154934445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).