16,17-bis(4-tert-butylphenyl)-N-(2,6-dimethylphenyl)-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine

C54H49N — CID 166033205

IUPAC16,17-bis(4-tert-butylphenyl)-N-(2,6-dimethylphenyl)-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine
SMILESCc1cccc(C)c1N(c1ccccc1)c1ccc2cc3c(cc2c1)-c1cc2cc(-c4ccc(C(C)(C)C)cc4)c(-c4ccc(C(C)(C)C)cc4)cc2cc1-3
InChIInChI=1S/C54H49N/c1-34-13-12-14-35(2)52(34)55(44-15-10-9-11-16-44)45-26-21-38-28-48-49(31-39(38)27-45)51-33-41-30-47(37-19-24-43(25-20-37)54(6,7)8)46(29-40(41)32-50(48)51)36-17-22-42(23-18-36)53(3,4)5/h9-33H,1-8H3
InChIKeyILRHVSCNMXCPNS-UHFFFAOYSA-N
MW711.99 g/mol
LogP15.66
Rot. Bonds5

About 16,17-bis(4-tert-butylphenyl)-N-(2,6-dimethylphenyl)-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine

16,17-bis(4-tert-butylphenyl)-N-(2,6-dimethylphenyl)-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine (PubChem CID 166033205) has the molecular formula C54H49N and a molecular weight of 711.99 g/mol. Its IUPAC name is 16,17-bis(4-tert-butylphenyl)-N-(2,6-dimethylphenyl)-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine.

Molecular Properties

Compound Name16,17-bis(4-tert-butylphenyl)-N-(2,6-dimethylphenyl)-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine
PubChem CID166033205
Molecular FormulaC54H49N
Molecular Weight711.99 g/mol
Exact Mass711.39
IUPAC Name16,17-bis(4-tert-butylphenyl)-N-(2,6-dimethylphenyl)-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine
SMILESCc1cccc(C)c1N(c1ccccc1)c1ccc2cc3c(cc2c1)-c1cc2cc(-c4ccc(C(C)(C)C)cc4)c(-c4ccc(C(C)(C)C)cc4)cc2cc1-3
InChIInChI=1S/C54H49N/c1-34-13-12-14-35(2)52(34)55(44-15-10-9-11-16-44)45-26-21-38-28-48-49(31-39(38)27-45)51-33-41-30-47(37-19-24-43(25-20-37)54(6,7)8)46(29-40(41)32-50(48)51)36-17-22-42(23-18-36)53(3,4)5/h9-33H,1-8H3
InChIKeyILRHVSCNMXCPNS-UHFFFAOYSA-N
XLogP15.66
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.99
LogP ≤ 515.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 16,17-bis(4-tert-butylphenyl)-N-(2,6-dimethylphenyl)-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16,17-bis(4-tert-butylphenyl)-N-(2,6-dimethylphenyl)-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine?
The IUPAC name of 16,17-bis(4-tert-butylphenyl)-N-(2,6-dimethylphenyl)-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine (CID 166033205) is 16,17-bis(4-tert-butylphenyl)-N-(2,6-dimethylphenyl)-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine.
What is the SMILES notation for 16,17-bis(4-tert-butylphenyl)-N-(2,6-dimethylphenyl)-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine?
The canonical SMILES for 16,17-bis(4-tert-butylphenyl)-N-(2,6-dimethylphenyl)-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine is Cc1cccc(C)c1N(c1ccccc1)c1ccc2cc3c(cc2c1)-c1cc2cc(-c4ccc(C(C)(C)C)cc4)c(-c4ccc(C(C)(C)C)cc4)cc2cc1-3.
What is the InChIKey of 16,17-bis(4-tert-butylphenyl)-N-(2,6-dimethylphenyl)-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine?
The InChIKey is ILRHVSCNMXCPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H49N/c1-34-13-12-14-35(2)52(34)55(44-15-10-9-11-16-44)45-26-21-38-28-48-49(31-39(38)27-45)51-33-41-30-47(37-19-24-43(25-20-37)54(6,7)8)46(29-40(41)32-50(48)51)36-17-22-42(23-18-36)53(3,4)5/h9-33H,1-8H3.
What are the key properties of 16,17-bis(4-tert-butylphenyl)-N-(2,6-dimethylphenyl)-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine?
16,17-bis(4-tert-butylphenyl)-N-(2,6-dimethylphenyl)-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine has a molecular weight of 711.99 g/mol, XLogP of 15.66, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16,17-bis(4-tert-butylphenyl)-N-(2,6-dimethylphenyl)-N-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine is sourced from PubChem (CID 166033205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).