9-N,9-N,15-N,15-N-tetrakis(3-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine

C48H38N2O — CID 90263218

IUPAC9-N,9-N,15-N,15-N-tetrakis(3-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
SMILESCc1cccc(N(c2cccc(C)c2)c2cc3oc4cc(N(c5cccc(C)c5)c5cccc(C)c5)c5ccccc5c4c3c3ccccc23)c1
InChIInChI=1S/C48H38N2O/c1-31-13-9-17-35(25-31)49(36-18-10-14-32(2)26-36)43-29-45-47(41-23-7-5-21-39(41)43)48-42-24-8-6-22-40(42)44(30-46(48)51-45)50(37-19-11-15-33(3)27-37)38-20-12-16-34(4)28-38/h5-30H,1-4H3
InChIKeyBUVMEBITZLXHHQ-UHFFFAOYSA-N
MW658.85 g/mol
LogP14.07
Rot. Bonds6

About 9-N,9-N,15-N,15-N-tetrakis(3-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine

9-N,9-N,15-N,15-N-tetrakis(3-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine (PubChem CID 90263218) has the molecular formula C48H38N2O and a molecular weight of 658.85 g/mol. Its IUPAC name is 9-N,9-N,15-N,15-N-tetrakis(3-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine.

Molecular Properties

Compound Name9-N,9-N,15-N,15-N-tetrakis(3-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
PubChem CID90263218
Molecular FormulaC48H38N2O
Molecular Weight658.85 g/mol
Exact Mass658.30
IUPAC Name9-N,9-N,15-N,15-N-tetrakis(3-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
SMILESCc1cccc(N(c2cccc(C)c2)c2cc3oc4cc(N(c5cccc(C)c5)c5cccc(C)c5)c5ccccc5c4c3c3ccccc23)c1
InChIInChI=1S/C48H38N2O/c1-31-13-9-17-35(25-31)49(36-18-10-14-32(2)26-36)43-29-45-47(41-23-7-5-21-39(41)43)48-42-24-8-6-22-40(42)44(30-46(48)51-45)50(37-19-11-15-33(3)27-37)38-20-12-16-34(4)28-38/h5-30H,1-4H3
InChIKeyBUVMEBITZLXHHQ-UHFFFAOYSA-N
XLogP14.07
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.85
LogP ≤ 514.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9-N,9-N,15-N,15-N-tetrakis(3-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine with MolForge

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Related Compounds

N-(3-methylphenyl)-N-phenyl-12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-9-amine
CID 90262879
9-N,9-N,15-N,15-N-tetrakis(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
CID 90263216
4-N,20-N-bis(3-methylphenyl)-4-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine
CID 90263097
1-N,5-N-bis[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-1-N,5-N-diphenylnaphthalene-1,5-diamine
CID 20754061
9-N,15-N-bis(4-methylphenyl)-9-N,15-N-bis(2-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;9-N,15-N-bis(4-methylphenyl)-9-N,15-N-bis(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;9-N,15-N-bis(4-methylphenyl)-9-N,15-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;9-N,15-N-diphenyl-9-N,15-N-bis(2-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;9-N,15-N-diphenyl-9-N,15-N-bis(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;9-N,15-N-diphenyl-9-N,15-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
CID 159063032
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
10-N,21-N-di(dibenzofuran-2-yl)-10-N,21-N-bis(3,4,5-trimethylphenyl)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.022,27]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-10,21-diamine
CID 155360937
10-N,25-N-di(dibenzofuran-2-yl)-10-N,25-N-bis(4-methylphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-10,25-diamine
CID 155361809
11-N,21-N-di(dibenzofuran-2-yl)-11-N,21-N-bis(4-methylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-11,21-diamine
CID 155360854
N,N-bis(3-methylphenyl)chrysen-6-amine
CID 23520689
10-N,21-N-bis(4-phenoxyphenyl)-10-N,21-N-diphenyl-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.022,27]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-10,21-diamine
CID 155362364
8-N,23-N-bis(2-methylphenyl)-8-N,23-N-bis(3-methylphenyl)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine
CID 155362774

Frequently Asked Questions

What is the IUPAC name of 9-N,9-N,15-N,15-N-tetrakis(3-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine?
The IUPAC name of 9-N,9-N,15-N,15-N-tetrakis(3-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine (CID 90263218) is 9-N,9-N,15-N,15-N-tetrakis(3-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine.
What is the SMILES notation for 9-N,9-N,15-N,15-N-tetrakis(3-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine?
The canonical SMILES for 9-N,9-N,15-N,15-N-tetrakis(3-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine is Cc1cccc(N(c2cccc(C)c2)c2cc3oc4cc(N(c5cccc(C)c5)c5cccc(C)c5)c5ccccc5c4c3c3ccccc23)c1.
What is the InChIKey of 9-N,9-N,15-N,15-N-tetrakis(3-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine?
The InChIKey is BUVMEBITZLXHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38N2O/c1-31-13-9-17-35(25-31)49(36-18-10-14-32(2)26-36)43-29-45-47(41-23-7-5-21-39(41)43)48-42-24-8-6-22-40(42)44(30-46(48)51-45)50(37-19-11-15-33(3)27-37)38-20-12-16-34(4)28-38/h5-30H,1-4H3.
What are the key properties of 9-N,9-N,15-N,15-N-tetrakis(3-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine?
9-N,9-N,15-N,15-N-tetrakis(3-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine has a molecular weight of 658.85 g/mol, XLogP of 14.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N,9-N,15-N,15-N-tetrakis(3-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine is sourced from PubChem (CID 90263218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).