8,16-dimethyl-7-N,17-N-dinaphthalen-2-yl-7-N,17-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene-7,17-diamine

C54H40N2O — CID 155041092

IUPAC8,16-dimethyl-7-N,17-N-dinaphthalen-2-yl-7-N,17-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene-7,17-diamine
SMILESCc1c(N(c2ccccc2)c2ccc3ccccc3c2)ccc2c1=CC1Oc3cc4c(C)c(N(c5ccccc5)c5ccc6ccccc6c5)ccc4cc3C1C=2
InChIInChI=1S/C54H40N2O/c1-35-47-33-53-49(31-41(47)23-27-51(35)55(43-17-5-3-6-18-43)45-25-21-37-13-9-11-15-39(37)29-45)50-32-42-24-28-52(36(2)48(42)34-54(50)57-53)56(44-19-7-4-8-20-44)46-26-22-38-14-10-12-16-40(38)30-46/h3-34,49,53H,1-2H3
InChIKeyHAEDLCGUKIQUJC-UHFFFAOYSA-N
MW732.93 g/mol
LogP12.82
Rot. Bonds6

About 8,16-dimethyl-7-N,17-N-dinaphthalen-2-yl-7-N,17-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene-7,17-diamine

8,16-dimethyl-7-N,17-N-dinaphthalen-2-yl-7-N,17-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene-7,17-diamine (PubChem CID 155041092) has the molecular formula C54H40N2O and a molecular weight of 732.93 g/mol. Its IUPAC name is 8,16-dimethyl-7-N,17-N-dinaphthalen-2-yl-7-N,17-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene-7,17-diamine.

Molecular Properties

Compound Name8,16-dimethyl-7-N,17-N-dinaphthalen-2-yl-7-N,17-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene-7,17-diamine
PubChem CID155041092
Molecular FormulaC54H40N2O
Molecular Weight732.93 g/mol
Exact Mass732.31
IUPAC Name8,16-dimethyl-7-N,17-N-dinaphthalen-2-yl-7-N,17-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene-7,17-diamine
SMILESCc1c(N(c2ccccc2)c2ccc3ccccc3c2)ccc2c1=CC1Oc3cc4c(C)c(N(c5ccccc5)c5ccc6ccccc6c5)ccc4cc3C1C=2
InChIInChI=1S/C54H40N2O/c1-35-47-33-53-49(31-41(47)23-27-51(35)55(43-17-5-3-6-18-43)45-25-21-37-13-9-11-15-39(37)29-45)50-32-42-24-28-52(36(2)48(42)34-54(50)57-53)56(44-19-7-4-8-20-44)46-26-22-38-14-10-12-16-40(38)30-46/h3-34,49,53H,1-2H3
InChIKeyHAEDLCGUKIQUJC-UHFFFAOYSA-N
XLogP12.82
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.93
LogP ≤ 512.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 8,16-dimethyl-7-N,17-N-dinaphthalen-2-yl-7-N,17-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene-7,17-diamine with MolForge

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Related Compounds

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N-(4-methylphenyl)-N-naphthalen-1-ylnaphthalen-1-amine;N-(4-methylphenyl)-N-naphthalen-1-ylnaphthalen-2-amine;N-(4-methylphenyl)-N-phenylnaphthalen-1-amine;N-(4-methylphenyl)-N-phenylnaphthalen-2-amine
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8-N,23-N-bis(2,3-dimethylphenyl)-8-N,23-N-diphenyl-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
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Frequently Asked Questions

What is the IUPAC name of 8,16-dimethyl-7-N,17-N-dinaphthalen-2-yl-7-N,17-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene-7,17-diamine?
The IUPAC name of 8,16-dimethyl-7-N,17-N-dinaphthalen-2-yl-7-N,17-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene-7,17-diamine (CID 155041092) is 8,16-dimethyl-7-N,17-N-dinaphthalen-2-yl-7-N,17-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene-7,17-diamine.
What is the SMILES notation for 8,16-dimethyl-7-N,17-N-dinaphthalen-2-yl-7-N,17-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene-7,17-diamine?
The canonical SMILES for 8,16-dimethyl-7-N,17-N-dinaphthalen-2-yl-7-N,17-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene-7,17-diamine is Cc1c(N(c2ccccc2)c2ccc3ccccc3c2)ccc2c1=CC1Oc3cc4c(C)c(N(c5ccccc5)c5ccc6ccccc6c5)ccc4cc3C1C=2.
What is the InChIKey of 8,16-dimethyl-7-N,17-N-dinaphthalen-2-yl-7-N,17-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene-7,17-diamine?
The InChIKey is HAEDLCGUKIQUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N2O/c1-35-47-33-53-49(31-41(47)23-27-51(35)55(43-17-5-3-6-18-43)45-25-21-37-13-9-11-15-39(37)29-45)50-32-42-24-28-52(36(2)48(42)34-54(50)57-53)56(44-19-7-4-8-20-44)46-26-22-38-14-10-12-16-40(38)30-46/h3-34,49,53H,1-2H3.
What are the key properties of 8,16-dimethyl-7-N,17-N-dinaphthalen-2-yl-7-N,17-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene-7,17-diamine?
8,16-dimethyl-7-N,17-N-dinaphthalen-2-yl-7-N,17-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene-7,17-diamine has a molecular weight of 732.93 g/mol, XLogP of 12.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,16-dimethyl-7-N,17-N-dinaphthalen-2-yl-7-N,17-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene-7,17-diamine is sourced from PubChem (CID 155041092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).