11-[4-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-N,N,17-trimethyl-14,14-diphenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-6-amine

C54H48N2O — CID 154619130

IUPAC11-[4-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-N,N,17-trimethyl-14,14-diphenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-6-amine

SMILESCc1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1cc(-c3ccc(N4c5ccccc5C5(C)CCCCC45C)cc3)c3oc4cc(N(C)C)ccc4c3c1-2

InChIInChI=1S/C54H48N2O/c1-35-22-28-41-45(32-35)54(37-16-8-6-9-17-37,38-18-10-7-11-19-38)46-34-43(51-50(49(41)46)42-29-27-40(55(4)5)33-48(42)57-51)36-23-25-39(26-24-36)56-47-21-13-12-20-44(47)52(2)30-14-15-31-53(52,56)3/h6-13,16-29,32-34H,14-15,30-31H2,1-5H3

InChIKeyGYVMVYPZILXGOR-UHFFFAOYSA-N

MW740.99 g/mol

LogP13.73

Rot. Bonds5

About 11-[4-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-N,N,17-trimethyl-14,14-diphenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-6-amine

11-[4-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-N,N,17-trimethyl-14,14-diphenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-6-amine (PubChem CID 154619130) has the molecular formula C54H48N2O and a molecular weight of 740.99 g/mol. Its IUPAC name is 11-[4-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-N,N,17-trimethyl-14,14-diphenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-6-amine.

Molecular Properties

Compound Name	11-[4-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-N,N,17-trimethyl-14,14-diphenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-6-amine
PubChem CID	154619130
Molecular Formula	C54H48N2O
Molecular Weight	740.99 g/mol
Exact Mass	740.38
IUPAC Name	11-[4-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-N,N,17-trimethyl-14,14-diphenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-6-amine
SMILES	Cc1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1cc(-c3ccc(N4c5ccccc5C5(C)CCCCC45C)cc3)c3oc4cc(N(C)C)ccc4c3c1-2
InChI	InChI=1S/C54H48N2O/c1-35-22-28-41-45(32-35)54(37-16-8-6-9-17-37,38-18-10-7-11-19-38)46-34-43(51-50(49(41)46)42-29-27-40(55(4)5)33-48(42)57-51)36-23-25-39(26-24-36)56-47-21-13-12-20-44(47)52(2)30-14-15-31-53(52,56)3/h6-13,16-29,32-34H,14-15,30-31H2,1-5H3
InChIKey	GYVMVYPZILXGOR-UHFFFAOYSA-N
XLogP	13.73
TPSA	19.62 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	5
Heavy Atoms	57
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.99
LogP ≤ 5	13.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 11-[4-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-N,N,17-trimethyl-14,14-diphenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-6-amine?

The IUPAC name of 11-[4-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-N,N,17-trimethyl-14,14-diphenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-6-amine (CID 154619130) is 11-[4-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-N,N,17-trimethyl-14,14-diphenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-6-amine.

What is the SMILES notation for 11-[4-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-N,N,17-trimethyl-14,14-diphenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-6-amine?

The canonical SMILES for 11-[4-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-N,N,17-trimethyl-14,14-diphenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-6-amine is Cc1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1cc(-c3ccc(N4c5ccccc5C5(C)CCCCC45C)cc3)c3oc4cc(N(C)C)ccc4c3c1-2.

What is the InChIKey of 11-[4-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-N,N,17-trimethyl-14,14-diphenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-6-amine?

The InChIKey is GYVMVYPZILXGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H48N2O/c1-35-22-28-41-45(32-35)54(37-16-8-6-9-17-37,38-18-10-7-11-19-38)46-34-43(51-50(49(41)46)42-29-27-40(55(4)5)33-48(42)57-51)36-23-25-39(26-24-36)56-47-21-13-12-20-44(47)52(2)30-14-15-31-53(52,56)3/h6-13,16-29,32-34H,14-15,30-31H2,1-5H3.

What are the key properties of 11-[4-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-N,N,17-trimethyl-14,14-diphenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-6-amine?

11-[4-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-N,N,17-trimethyl-14,14-diphenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-6-amine has a molecular weight of 740.99 g/mol, XLogP of 13.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-N,N,17-trimethyl-14,14-diphenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-6-amine is sourced from PubChem (CID 154619130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).