N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,7,9,14,16,18,20,23-decaen-9-amine

C48H55N — CID 88542954

IUPACN-(4-tert-butylcyclohexa-1,5-dien-1-yl)-N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,7,9,14,16,18,20,23-decaen-9-amine
SMILESCC(C)(C)C1=CCC(N(C2=CCC(C(C)(C)C)C=C2)c2cc3c(c4c2=CCCC=4)-c2cc4c(cc2C3(C)C)-c2ccccc2C4(C)C)C=C1
InChIInChI=1S/C48H55N/c1-45(2,3)30-19-23-32(24-20-30)49(33-25-21-31(22-26-33)46(4,5)6)43-29-42-44(36-17-12-11-16-35(36)43)38-28-40-37(27-41(38)48(42,9)10)34-15-13-14-18-39(34)47(40,7)8/h13-21,23,25-29,31-32H,11-12,22,24H2,1-10H3
InChIKeyYPNHTPWETDBGAN-UHFFFAOYSA-N
MW645.98 g/mol
LogP11.27
Rot. Bonds3

About N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,7,9,14,16,18,20,23-decaen-9-amine

N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,7,9,14,16,18,20,23-decaen-9-amine (PubChem CID 88542954) has the molecular formula C48H55N and a molecular weight of 645.98 g/mol. Its IUPAC name is N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,7,9,14,16,18,20,23-decaen-9-amine.

Molecular Properties

Compound NameN-(4-tert-butylcyclohexa-1,5-dien-1-yl)-N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,7,9,14,16,18,20,23-decaen-9-amine
PubChem CID88542954
Molecular FormulaC48H55N
Molecular Weight645.98 g/mol
Exact Mass645.43
IUPAC NameN-(4-tert-butylcyclohexa-1,5-dien-1-yl)-N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,7,9,14,16,18,20,23-decaen-9-amine
SMILESCC(C)(C)C1=CCC(N(C2=CCC(C(C)(C)C)C=C2)c2cc3c(c4c2=CCCC=4)-c2cc4c(cc2C3(C)C)-c2ccccc2C4(C)C)C=C1
InChIInChI=1S/C48H55N/c1-45(2,3)30-19-23-32(24-20-30)49(33-25-21-31(22-26-33)46(4,5)6)43-29-42-44(36-17-12-11-16-35(36)43)38-28-40-37(27-41(38)48(42,9)10)34-15-13-14-18-39(34)47(40,7)8/h13-21,23,25-29,31-32H,11-12,22,24H2,1-10H3
InChIKeyYPNHTPWETDBGAN-UHFFFAOYSA-N
XLogP11.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.98
LogP ≤ 511.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,7,9,14,16,18,20,23-decaen-9-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,7,9,14,16,18,20,23-decaen-9-amine?
The IUPAC name of N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,7,9,14,16,18,20,23-decaen-9-amine (CID 88542954) is N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,7,9,14,16,18,20,23-decaen-9-amine.
What is the SMILES notation for N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,7,9,14,16,18,20,23-decaen-9-amine?
The canonical SMILES for N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,7,9,14,16,18,20,23-decaen-9-amine is CC(C)(C)C1=CCC(N(C2=CCC(C(C)(C)C)C=C2)c2cc3c(c4c2=CCCC=4)-c2cc4c(cc2C3(C)C)-c2ccccc2C4(C)C)C=C1.
What is the InChIKey of N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,7,9,14,16,18,20,23-decaen-9-amine?
The InChIKey is YPNHTPWETDBGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H55N/c1-45(2,3)30-19-23-32(24-20-30)49(33-25-21-31(22-26-33)46(4,5)6)43-29-42-44(36-17-12-11-16-35(36)43)38-28-40-37(27-41(38)48(42,9)10)34-15-13-14-18-39(34)47(40,7)8/h13-21,23,25-29,31-32H,11-12,22,24H2,1-10H3.
What are the key properties of N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,7,9,14,16,18,20,23-decaen-9-amine?
N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,7,9,14,16,18,20,23-decaen-9-amine has a molecular weight of 645.98 g/mol, XLogP of 11.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,7,9,14,16,18,20,23-decaen-9-amine is sourced from PubChem (CID 88542954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).