7-N,17-N-bis(4-tert-butylphenyl)-8-methyl-7-N,17-N-bis(9-phenylcarbazol-3-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine

C77H62N4O — CID 155041426

IUPAC7-N,17-N-bis(4-tert-butylphenyl)-8-methyl-7-N,17-N-bis(9-phenylcarbazol-3-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
SMILESCc1c(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)c2ccccc2n3-c2ccccc2)ccc2cc3c(cc12)oc1cc2cc(N(c4ccc(C(C)(C)C)cc4)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc2cc13
InChIInChI=1S/C77H62N4O/c1-49-64-48-75-68(44-51(64)27-39-69(49)79(58-35-30-54(31-36-58)77(5,6)7)61-38-41-73-66(47-61)63-23-15-17-25-71(63)81(73)56-20-12-9-13-21-56)67-43-50-26-32-59(42-52(50)45-74(67)82-75)78(57-33-28-53(29-34-57)76(2,3)4)60-37-40-72-65(46-60)62-22-14-16-24-70(62)80(72)55-18-10-8-11-19-55/h8-48H,1-7H3
InChIKeyJCMRABQIWIZNLN-UHFFFAOYSA-N
MW1059.37 g/mol
LogP21.93
Rot. Bonds8

About 7-N,17-N-bis(4-tert-butylphenyl)-8-methyl-7-N,17-N-bis(9-phenylcarbazol-3-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine

7-N,17-N-bis(4-tert-butylphenyl)-8-methyl-7-N,17-N-bis(9-phenylcarbazol-3-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine (PubChem CID 155041426) has the molecular formula C77H62N4O and a molecular weight of 1059.37 g/mol. Its IUPAC name is 7-N,17-N-bis(4-tert-butylphenyl)-8-methyl-7-N,17-N-bis(9-phenylcarbazol-3-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine.

Molecular Properties

Compound Name7-N,17-N-bis(4-tert-butylphenyl)-8-methyl-7-N,17-N-bis(9-phenylcarbazol-3-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
PubChem CID155041426
Molecular FormulaC77H62N4O
Molecular Weight1059.37 g/mol
Exact Mass1058.49
IUPAC Name7-N,17-N-bis(4-tert-butylphenyl)-8-methyl-7-N,17-N-bis(9-phenylcarbazol-3-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
SMILESCc1c(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)c2ccccc2n3-c2ccccc2)ccc2cc3c(cc12)oc1cc2cc(N(c4ccc(C(C)(C)C)cc4)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc2cc13
InChIInChI=1S/C77H62N4O/c1-49-64-48-75-68(44-51(64)27-39-69(49)79(58-35-30-54(31-36-58)77(5,6)7)61-38-41-73-66(47-61)63-23-15-17-25-71(63)81(73)56-20-12-9-13-21-56)67-43-50-26-32-59(42-52(50)45-74(67)82-75)78(57-33-28-53(29-34-57)76(2,3)4)60-37-40-72-65(46-60)62-22-14-16-24-70(62)80(72)55-18-10-8-11-19-55/h8-48H,1-7H3
InChIKeyJCMRABQIWIZNLN-UHFFFAOYSA-N
XLogP21.93
TPSA29.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001059.37
LogP ≤ 521.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-N,17-N-bis(4-tert-butylphenyl)-8-methyl-7-N,17-N-bis(9-phenylcarbazol-3-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine with MolForge

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Related Compounds

2-methyl-9-N,23-N-diphenyl-9-N,23-N-bis(9-phenylcarbazol-3-yl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine
CID 155360325
8-N,23-N-diphenyl-8-N,23-N-bis(9-phenylcarbazol-3-yl)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine
CID 155362746
9-N,23-N-diphenyl-9-N,23-N-bis(9-phenylcarbazol-2-yl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine
CID 155359579
N-naphtho[2,3-b][1]benzofuran-9-yl-9-phenyl-N-(3-phenylphenyl)carbazol-3-amine
CID 163536475
3-N,8-N-bis(4-tert-butylphenyl)-3-N,8-N-di(dibenzofuran-3-yl)-4-methylnaphtho[3,2-b][1]benzofuran-3,8-diamine
CID 139574656
N-naphtho[2,3-b][1]benzofuran-3-yl-9-phenyl-N-(4-phenylnaphthalen-1-yl)carbazol-3-amine
CID 163903640
7-N,7-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
CID 146497236
N-(4-naphthalen-2-yl-2-phenylphenyl)-N-naphtho[3,2-b][1]benzofuran-8-yl-9-phenylcarbazol-3-amine
CID 163915696
N-naphtho[2,3-b][1]benzofuran-2-yl-9-phenyl-N-(3-phenylnaphthalen-1-yl)carbazol-3-amine
CID 163412260
9-N,23-N-bis(9-ethylcarbazol-3-yl)-9-N,23-N-diphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine
CID 155360415
3-N-(3,5-dimethylphenyl)-1-N-naphtho[6,7-b][1]benzofuran-10-yl-1-N-phenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine;1-N-naphtho[2,3-b][1]benzofuran-9-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine;1-N-naphtho[3,2-b][1]benzofuran-8-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine
CID 165003714
N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-yl)-N,9-diphenylcarbazol-2-amine
CID 170779093

Frequently Asked Questions

What is the IUPAC name of 7-N,17-N-bis(4-tert-butylphenyl)-8-methyl-7-N,17-N-bis(9-phenylcarbazol-3-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine?
The IUPAC name of 7-N,17-N-bis(4-tert-butylphenyl)-8-methyl-7-N,17-N-bis(9-phenylcarbazol-3-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine (CID 155041426) is 7-N,17-N-bis(4-tert-butylphenyl)-8-methyl-7-N,17-N-bis(9-phenylcarbazol-3-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine.
What is the SMILES notation for 7-N,17-N-bis(4-tert-butylphenyl)-8-methyl-7-N,17-N-bis(9-phenylcarbazol-3-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine?
The canonical SMILES for 7-N,17-N-bis(4-tert-butylphenyl)-8-methyl-7-N,17-N-bis(9-phenylcarbazol-3-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine is Cc1c(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)c2ccccc2n3-c2ccccc2)ccc2cc3c(cc12)oc1cc2cc(N(c4ccc(C(C)(C)C)cc4)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc2cc13.
What is the InChIKey of 7-N,17-N-bis(4-tert-butylphenyl)-8-methyl-7-N,17-N-bis(9-phenylcarbazol-3-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine?
The InChIKey is JCMRABQIWIZNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H62N4O/c1-49-64-48-75-68(44-51(64)27-39-69(49)79(58-35-30-54(31-36-58)77(5,6)7)61-38-41-73-66(47-61)63-23-15-17-25-71(63)81(73)56-20-12-9-13-21-56)67-43-50-26-32-59(42-52(50)45-74(67)82-75)78(57-33-28-53(29-34-57)76(2,3)4)60-37-40-72-65(46-60)62-22-14-16-24-70(62)80(72)55-18-10-8-11-19-55/h8-48H,1-7H3.
What are the key properties of 7-N,17-N-bis(4-tert-butylphenyl)-8-methyl-7-N,17-N-bis(9-phenylcarbazol-3-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine?
7-N,17-N-bis(4-tert-butylphenyl)-8-methyl-7-N,17-N-bis(9-phenylcarbazol-3-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine has a molecular weight of 1059.37 g/mol, XLogP of 21.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N,17-N-bis(4-tert-butylphenyl)-8-methyl-7-N,17-N-bis(9-phenylcarbazol-3-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine is sourced from PubChem (CID 155041426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).