10,16-bis(4-tert-butylphenyl)-13,13-dimethyl-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene

C44H46N+ — CID 58321082

IUPAC10,16-bis(4-tert-butylphenyl)-13,13-dimethyl-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
SMILESCC(C)(C)c1ccc(-c2cc3ccccc3c3c2C[N+](C)(C)Cc2c(-c4ccc(C(C)(C)C)cc4)cc4ccccc4c2-3)cc1
InChIInChI=1S/C44H46N/c1-43(2,3)33-21-17-29(18-22-33)37-25-31-13-9-11-15-35(31)41-39(37)27-45(7,8)28-40-38(26-32-14-10-12-16-36(32)42(40)41)30-19-23-34(24-20-30)44(4,5)6/h9-26H,27-28H2,1-8H3/q+1
InChIKeyTXCLBNRVWIASCU-UHFFFAOYSA-N
MW588.86 g/mol
LogP11.68
Rot. Bonds2

About 10,16-bis(4-tert-butylphenyl)-13,13-dimethyl-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene

10,16-bis(4-tert-butylphenyl)-13,13-dimethyl-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene (PubChem CID 58321082) has the molecular formula C44H46N+ and a molecular weight of 588.86 g/mol. Its IUPAC name is 10,16-bis(4-tert-butylphenyl)-13,13-dimethyl-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene.

Molecular Properties

Compound Name10,16-bis(4-tert-butylphenyl)-13,13-dimethyl-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
PubChem CID58321082
Molecular FormulaC44H46N+
Molecular Weight588.86 g/mol
Exact Mass588.36
IUPAC Name10,16-bis(4-tert-butylphenyl)-13,13-dimethyl-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
SMILESCC(C)(C)c1ccc(-c2cc3ccccc3c3c2C[N+](C)(C)Cc2c(-c4ccc(C(C)(C)C)cc4)cc4ccccc4c2-3)cc1
InChIInChI=1S/C44H46N/c1-43(2,3)33-21-17-29(18-22-33)37-25-31-13-9-11-15-35(31)41-39(37)27-45(7,8)28-40-38(26-32-14-10-12-16-36(32)42(40)41)30-19-23-34(24-20-30)44(4,5)6/h9-26H,27-28H2,1-8H3/q+1
InChIKeyTXCLBNRVWIASCU-UHFFFAOYSA-N
XLogP11.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.86
LogP ≤ 511.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

13,13-dibutyl-10,16-bis[4-(trifluoromethyl)phenyl]-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene bromide
CID 159582930
9-(4-tert-butylphenyl)-10-phenanthren-9-ylanthracene
CID 59592442
10,18-bis(4-tert-butylphenyl)-N-[(1R)-1-phenylethyl]-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,13,18,20,22,24-undecaen-14-amine
CID 102413892
2,3-bis(4-tert-butylphenyl)-1-iodonaphthalene
CID 141284541
10,18-bis[4-(3,5-ditert-butylphenyl)phenyl]-N-methyl-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-imine
CID 136668980
10,18-bis(4-tert-butylphenyl)-N-[(1S)-1-naphthalen-1-ylethyl]-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,13,18,20,22,24-undecaen-14-amine
CID 102413895
1,2-bis(4-tert-butylphenyl)naphthalene
CID 163894539
4-[13,13-didecyl-16-(4-hydroxyphenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]phenol
CID 11216665
13,13-dibutyl-10,16-bis(4-phenylphenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene bromide
CID 11228121
3-(4-tert-butylphenyl)-1-[3-(4-tert-butylphenyl)naphthalen-1-yl]naphthalene
CID 175769843
1,4-bis(4-tert-butylphenyl)naphthalene
CID 123481845
CID 88940634
CID 88940634

Frequently Asked Questions

What is the IUPAC name of 10,16-bis(4-tert-butylphenyl)-13,13-dimethyl-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
The IUPAC name of 10,16-bis(4-tert-butylphenyl)-13,13-dimethyl-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene (CID 58321082) is 10,16-bis(4-tert-butylphenyl)-13,13-dimethyl-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene.
What is the SMILES notation for 10,16-bis(4-tert-butylphenyl)-13,13-dimethyl-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
The canonical SMILES for 10,16-bis(4-tert-butylphenyl)-13,13-dimethyl-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene is CC(C)(C)c1ccc(-c2cc3ccccc3c3c2C[N+](C)(C)Cc2c(-c4ccc(C(C)(C)C)cc4)cc4ccccc4c2-3)cc1.
What is the InChIKey of 10,16-bis(4-tert-butylphenyl)-13,13-dimethyl-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
The InChIKey is TXCLBNRVWIASCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46N/c1-43(2,3)33-21-17-29(18-22-33)37-25-31-13-9-11-15-35(31)41-39(37)27-45(7,8)28-40-38(26-32-14-10-12-16-36(32)42(40)41)30-19-23-34(24-20-30)44(4,5)6/h9-26H,27-28H2,1-8H3/q+1.
What are the key properties of 10,16-bis(4-tert-butylphenyl)-13,13-dimethyl-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
10,16-bis(4-tert-butylphenyl)-13,13-dimethyl-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene has a molecular weight of 588.86 g/mol, XLogP of 11.68, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 10,16-bis(4-tert-butylphenyl)-13,13-dimethyl-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene is sourced from PubChem (CID 58321082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).