18-[bis(4-tert-butylphenyl)methyl]-N,N-bis(4-tert-butylphenyl)octacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(27),2,4,6,8,10(30),11,13,15,17,19,21,23(29),24(28),25-pentadecaen-5-amine

C71H67N — CID 59399037

IUPAC18-[bis(4-tert-butylphenyl)methyl]-N,N-bis(4-tert-butylphenyl)octacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(27),2,4,6,8,10(30),11,13,15,17,19,21,23(29),24(28),25-pentadecaen-5-amine
SMILESCC(C)(C)c1ccc(C(c2ccc(C(C)(C)C)cc2)c2ccc3c4ccc5c6cccc7c(N(c8ccc(C(C)(C)C)cc8)c8ccc(C(C)(C)C)cc8)ccc(c8ccc(c9cccc2c39)c4c58)c76)cc1
InChIInChI=1S/C71H67N/c1-68(2,3)45-23-19-43(20-24-45)63(44-21-25-46(26-22-44)69(4,5)6)54-35-36-55-59-39-38-58-53-17-14-18-61-62(72(49-31-27-47(28-32-49)70(7,8)9)50-33-29-48(30-34-50)71(10,11)12)42-41-56(65(53)61)60-40-37-57(66(59)67(58)60)52-16-13-15-51(54)64(52)55/h13-42,63H,1-12H3
InChIKeyDOIWLECZHUGOKR-UHFFFAOYSA-N
MW934.32 g/mol
LogP20.47
Rot. Bonds6

About 18-[bis(4-tert-butylphenyl)methyl]-N,N-bis(4-tert-butylphenyl)octacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(27),2,4,6,8,10(30),11,13,15,17,19,21,23(29),24(28),25-pentadecaen-5-amine

18-[bis(4-tert-butylphenyl)methyl]-N,N-bis(4-tert-butylphenyl)octacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(27),2,4,6,8,10(30),11,13,15,17,19,21,23(29),24(28),25-pentadecaen-5-amine (PubChem CID 59399037) has the molecular formula C71H67N and a molecular weight of 934.32 g/mol. Its IUPAC name is 18-[bis(4-tert-butylphenyl)methyl]-N,N-bis(4-tert-butylphenyl)octacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(27),2,4,6,8,10(30),11,13,15,17,19,21,23(29),24(28),25-pentadecaen-5-amine.

Molecular Properties

Compound Name18-[bis(4-tert-butylphenyl)methyl]-N,N-bis(4-tert-butylphenyl)octacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(27),2,4,6,8,10(30),11,13,15,17,19,21,23(29),24(28),25-pentadecaen-5-amine
PubChem CID59399037
Molecular FormulaC71H67N
Molecular Weight934.32 g/mol
Exact Mass933.53
IUPAC Name18-[bis(4-tert-butylphenyl)methyl]-N,N-bis(4-tert-butylphenyl)octacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(27),2,4,6,8,10(30),11,13,15,17,19,21,23(29),24(28),25-pentadecaen-5-amine
SMILESCC(C)(C)c1ccc(C(c2ccc(C(C)(C)C)cc2)c2ccc3c4ccc5c6cccc7c(N(c8ccc(C(C)(C)C)cc8)c8ccc(C(C)(C)C)cc8)ccc(c8ccc(c9cccc2c39)c4c58)c76)cc1
InChIInChI=1S/C71H67N/c1-68(2,3)45-23-19-43(20-24-45)63(44-21-25-46(26-22-44)69(4,5)6)54-35-36-55-59-39-38-58-53-17-14-18-61-62(72(49-31-27-47(28-32-49)70(7,8)9)50-33-29-48(30-34-50)71(10,11)12)42-41-56(65(53)61)60-40-37-57(66(59)67(58)60)52-16-13-15-51(54)64(52)55/h13-42,63H,1-12H3
InChIKeyDOIWLECZHUGOKR-UHFFFAOYSA-N
XLogP20.47
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.32
LogP ≤ 520.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 18-[bis(4-tert-butylphenyl)methyl]-N,N-bis(4-tert-butylphenyl)octacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(27),2,4,6,8,10(30),11,13,15,17,19,21,23(29),24(28),25-pentadecaen-5-amine with MolForge

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Related Compounds

3-N,6-N-bis(4-tert-butylphenyl)-3-N,6-N-diphenylbenzo[e]pyrene-3,6-diamine
CID 118581671
1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-tert-butylphenyl)pyrene-1,3,6,8-tetramine
CID 167403972
1-N,6-N-bis(4-tert-butylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine
CID 59133312
3-N,3-N,10-N,10-N-tetrakis(4-methylphenyl)perylene-3,10-diamine
CID 20710089
1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)pyrene-1,3-diamine
CID 146497193
3-N,3-N,9-N,9-N-tetrakis(4-methoxyphenyl)perylene-3,9-diamine
CID 20710079
5-N,18-N-bis(4-tert-butylphenyl)-5-N,18-N-bis(4-phenylphenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine
CID 89010517
N-(4-butan-2-ylphenyl)-N-[4-(3-methylpentan-3-yl)phenyl]naphthalen-1-amine
CID 70901590
N-(4-ethenylphenyl)-17-[(4-ethenylphenyl)-naphthalen-1-ylmethyl]-N-naphthalen-1-ylhexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaen-4-amine
CID 139545375
N-(4-tert-butylphenyl)-12-[(4-tert-butylphenyl)-(3,4-dimethylphenyl)methyl]-N-(3,4-dimethylphenyl)-3-isocyanochrysen-6-amine
CID 161166677
N-[4-[4-[4-[N-(4-tert-butylphenyl)-4-[4-(N-naphthalen-1-ylanilino)phenyl]anilino]phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine;N-[4-[4-[4-[N-naphthalen-1-yl-4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]anilino]phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 159251897
6-tert-butyl-1-N,1-N,4-N,4-N-tetrakis(4-phenylphenyl)naphthalene-1,4-diamine
CID 59133377

Frequently Asked Questions

What is the IUPAC name of 18-[bis(4-tert-butylphenyl)methyl]-N,N-bis(4-tert-butylphenyl)octacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(27),2,4,6,8,10(30),11,13,15,17,19,21,23(29),24(28),25-pentadecaen-5-amine?
The IUPAC name of 18-[bis(4-tert-butylphenyl)methyl]-N,N-bis(4-tert-butylphenyl)octacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(27),2,4,6,8,10(30),11,13,15,17,19,21,23(29),24(28),25-pentadecaen-5-amine (CID 59399037) is 18-[bis(4-tert-butylphenyl)methyl]-N,N-bis(4-tert-butylphenyl)octacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(27),2,4,6,8,10(30),11,13,15,17,19,21,23(29),24(28),25-pentadecaen-5-amine.
What is the SMILES notation for 18-[bis(4-tert-butylphenyl)methyl]-N,N-bis(4-tert-butylphenyl)octacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(27),2,4,6,8,10(30),11,13,15,17,19,21,23(29),24(28),25-pentadecaen-5-amine?
The canonical SMILES for 18-[bis(4-tert-butylphenyl)methyl]-N,N-bis(4-tert-butylphenyl)octacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(27),2,4,6,8,10(30),11,13,15,17,19,21,23(29),24(28),25-pentadecaen-5-amine is CC(C)(C)c1ccc(C(c2ccc(C(C)(C)C)cc2)c2ccc3c4ccc5c6cccc7c(N(c8ccc(C(C)(C)C)cc8)c8ccc(C(C)(C)C)cc8)ccc(c8ccc(c9cccc2c39)c4c58)c76)cc1.
What is the InChIKey of 18-[bis(4-tert-butylphenyl)methyl]-N,N-bis(4-tert-butylphenyl)octacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(27),2,4,6,8,10(30),11,13,15,17,19,21,23(29),24(28),25-pentadecaen-5-amine?
The InChIKey is DOIWLECZHUGOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H67N/c1-68(2,3)45-23-19-43(20-24-45)63(44-21-25-46(26-22-44)69(4,5)6)54-35-36-55-59-39-38-58-53-17-14-18-61-62(72(49-31-27-47(28-32-49)70(7,8)9)50-33-29-48(30-34-50)71(10,11)12)42-41-56(65(53)61)60-40-37-57(66(59)67(58)60)52-16-13-15-51(54)64(52)55/h13-42,63H,1-12H3.
What are the key properties of 18-[bis(4-tert-butylphenyl)methyl]-N,N-bis(4-tert-butylphenyl)octacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(27),2,4,6,8,10(30),11,13,15,17,19,21,23(29),24(28),25-pentadecaen-5-amine?
18-[bis(4-tert-butylphenyl)methyl]-N,N-bis(4-tert-butylphenyl)octacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(27),2,4,6,8,10(30),11,13,15,17,19,21,23(29),24(28),25-pentadecaen-5-amine has a molecular weight of 934.32 g/mol, XLogP of 20.47, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[bis(4-tert-butylphenyl)methyl]-N,N-bis(4-tert-butylphenyl)octacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(27),2,4,6,8,10(30),11,13,15,17,19,21,23(29),24(28),25-pentadecaen-5-amine is sourced from PubChem (CID 59399037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).