N,N-bis(4-tert-butylphenyl)-22-methyl-14-phenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-amine

C53H46N2 — CID 158830142

IUPACN,N-bis(4-tert-butylphenyl)-22-methyl-14-phenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-amine

SMILESCc1ccc2cc3c4cc(-c5ccccc5)cc5c6cc7ccc(N(c8ccc(C(C)(C)C)cc8)c8ccc(C(C)(C)C)cc8)cc7cc6n(c3cc2c1)c45

InChIInChI=1S/C53H46N2/c1-33-13-14-35-27-45-47-29-39(34-11-9-8-10-12-34)30-48-46-28-36-15-20-44(26-38(36)32-50(46)55(51(47)48)49(45)31-37(35)25-33)54(42-21-16-40(17-22-42)52(2,3)4)43-23-18-41(19-24-43)53(5,6)7/h8-32H,1-7H3

InChIKeyIWYCMMAZJQCNEE-UHFFFAOYSA-N

MW710.97 g/mol

LogP15.18

Rot. Bonds4

About N,N-bis(4-tert-butylphenyl)-22-methyl-14-phenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-amine

N,N-bis(4-tert-butylphenyl)-22-methyl-14-phenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-amine (PubChem CID 158830142) has the molecular formula C53H46N2 and a molecular weight of 710.97 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-22-methyl-14-phenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-amine.

Molecular Properties

Compound Name	N,N-bis(4-tert-butylphenyl)-22-methyl-14-phenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-amine
PubChem CID	158830142
Molecular Formula	C53H46N2
Molecular Weight	710.97 g/mol
Exact Mass	710.37
IUPAC Name	N,N-bis(4-tert-butylphenyl)-22-methyl-14-phenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-amine
SMILES	Cc1ccc2cc3c4cc(-c5ccccc5)cc5c6cc7ccc(N(c8ccc(C(C)(C)C)cc8)c8ccc(C(C)(C)C)cc8)cc7cc6n(c3cc2c1)c45
InChI	InChI=1S/C53H46N2/c1-33-13-14-35-27-45-47-29-39(34-11-9-8-10-12-34)30-48-46-28-36-15-20-44(26-38(36)32-50(46)55(51(47)48)49(45)31-37(35)25-33)54(42-21-16-40(17-22-42)52(2,3)4)43-23-18-41(19-24-43)53(5,6)7/h8-32H,1-7H3
InChIKey	IWYCMMAZJQCNEE-UHFFFAOYSA-N
XLogP	15.18
TPSA	7.65 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	4
Heavy Atoms	55
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.97
LogP ≤ 5	15.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-tert-butylphenyl)-22-methyl-14-phenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-22-methyl-14-phenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-amine (CID 158830142) is N,N-bis(4-tert-butylphenyl)-22-methyl-14-phenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-22-methyl-14-phenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-22-methyl-14-phenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-amine is Cc1ccc2cc3c4cc(-c5ccccc5)cc5c6cc7ccc(N(c8ccc(C(C)(C)C)cc8)c8ccc(C(C)(C)C)cc8)cc7cc6n(c3cc2c1)c45.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-22-methyl-14-phenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-amine?

The InChIKey is IWYCMMAZJQCNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H46N2/c1-33-13-14-35-27-45-47-29-39(34-11-9-8-10-12-34)30-48-46-28-36-15-20-44(26-38(36)32-50(46)55(51(47)48)49(45)31-37(35)25-33)54(42-21-16-40(17-22-42)52(2,3)4)43-23-18-41(19-24-43)53(5,6)7/h8-32H,1-7H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-22-methyl-14-phenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-amine?

N,N-bis(4-tert-butylphenyl)-22-methyl-14-phenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-amine has a molecular weight of 710.97 g/mol, XLogP of 15.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-22-methyl-14-phenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-amine is sourced from PubChem (CID 158830142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).