5-[3-(7,8,8a,9-tetrahydrophenanthren-9-yl)cyclohexa-1,5-dien-1-yl]-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

C44H41N — CID 70885663

IUPAC5-[3-(7,8,8a,9-tetrahydrophenanthren-9-yl)cyclohexa-1,5-dien-1-yl]-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
SMILESCC1(C)c2ccccc2N2c3ccc(C4=CC(C5C=c6ccccc6=C6C=CCCC65)CC=C4)cc3C(C)(C)c3cccc1c32
InChIInChI=1S/C44H41N/c1-43(2)36-19-9-10-22-40(36)45-41-24-23-29(27-39(41)44(3,4)38-21-12-20-37(43)42(38)45)28-14-11-15-30(25-28)35-26-31-13-5-6-16-32(31)33-17-7-8-18-34(33)35/h5-7,9-14,16-17,19-27,30,34-35H,8,15,18H2,1-4H3
InChIKeyRVVUZZZMXWFCMU-UHFFFAOYSA-N
MW583.82 g/mol
LogP9.62
Rot. Bonds2

About 5-[3-(7,8,8a,9-tetrahydrophenanthren-9-yl)cyclohexa-1,5-dien-1-yl]-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

5-[3-(7,8,8a,9-tetrahydrophenanthren-9-yl)cyclohexa-1,5-dien-1-yl]-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (PubChem CID 70885663) has the molecular formula C44H41N and a molecular weight of 583.82 g/mol. Its IUPAC name is 5-[3-(7,8,8a,9-tetrahydrophenanthren-9-yl)cyclohexa-1,5-dien-1-yl]-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

Molecular Properties

Compound Name5-[3-(7,8,8a,9-tetrahydrophenanthren-9-yl)cyclohexa-1,5-dien-1-yl]-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
PubChem CID70885663
Molecular FormulaC44H41N
Molecular Weight583.82 g/mol
Exact Mass583.32
IUPAC Name5-[3-(7,8,8a,9-tetrahydrophenanthren-9-yl)cyclohexa-1,5-dien-1-yl]-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
SMILESCC1(C)c2ccccc2N2c3ccc(C4=CC(C5C=c6ccccc6=C6C=CCCC65)CC=C4)cc3C(C)(C)c3cccc1c32
InChIInChI=1S/C44H41N/c1-43(2)36-19-9-10-22-40(36)45-41-24-23-29(27-39(41)44(3,4)38-21-12-20-37(43)42(38)45)28-14-11-15-30(25-28)35-26-31-13-5-6-16-32(31)33-17-7-8-18-34(33)35/h5-7,9-14,16-17,19-27,30,34-35H,8,15,18H2,1-4H3
InChIKeyRVVUZZZMXWFCMU-UHFFFAOYSA-N
XLogP9.62
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.82
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-[3-(7,8,8a,9-tetrahydrophenanthren-9-yl)cyclohexa-1,5-dien-1-yl]-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(7,8,8a,9-tetrahydrophenanthren-9-yl)cyclohexa-1,5-dien-1-yl]-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?
The IUPAC name of 5-[3-(7,8,8a,9-tetrahydrophenanthren-9-yl)cyclohexa-1,5-dien-1-yl]-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (CID 70885663) is 5-[3-(7,8,8a,9-tetrahydrophenanthren-9-yl)cyclohexa-1,5-dien-1-yl]-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.
What is the SMILES notation for 5-[3-(7,8,8a,9-tetrahydrophenanthren-9-yl)cyclohexa-1,5-dien-1-yl]-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?
The canonical SMILES for 5-[3-(7,8,8a,9-tetrahydrophenanthren-9-yl)cyclohexa-1,5-dien-1-yl]-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is CC1(C)c2ccccc2N2c3ccc(C4=CC(C5C=c6ccccc6=C6C=CCCC65)CC=C4)cc3C(C)(C)c3cccc1c32.
What is the InChIKey of 5-[3-(7,8,8a,9-tetrahydrophenanthren-9-yl)cyclohexa-1,5-dien-1-yl]-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?
The InChIKey is RVVUZZZMXWFCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H41N/c1-43(2)36-19-9-10-22-40(36)45-41-24-23-29(27-39(41)44(3,4)38-21-12-20-37(43)42(38)45)28-14-11-15-30(25-28)35-26-31-13-5-6-16-32(31)33-17-7-8-18-34(33)35/h5-7,9-14,16-17,19-27,30,34-35H,8,15,18H2,1-4H3.
What are the key properties of 5-[3-(7,8,8a,9-tetrahydrophenanthren-9-yl)cyclohexa-1,5-dien-1-yl]-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?
5-[3-(7,8,8a,9-tetrahydrophenanthren-9-yl)cyclohexa-1,5-dien-1-yl]-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene has a molecular weight of 583.82 g/mol, XLogP of 9.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(7,8,8a,9-tetrahydrophenanthren-9-yl)cyclohexa-1,5-dien-1-yl]-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 70885663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).