4-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-N,N-diphenylaniline;N-[4-[4-(9,23-diazahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaen-23-yl)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine

C100H67N5 — CID 161345718

IUPAC4-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-N,N-diphenylaniline;N-[4-[4-(9,23-diazahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaen-23-yl)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(-n5c6cccc7c6c6c8c(cccc8ccc65)-c5cccnc5-7)cc4)cc3)cc21.c1ccc(N(c2ccccc2)c2ccc(-c3ccc(-n4c5cccc6c5c5c7c(cccc7ccc54)-c4ccccc4-6)cc3)cc2)cc1
InChIInChI=1S/C54H37N3.C46H30N2/c1-54(2)46-18-7-6-14-41(46)42-30-29-40(33-47(42)54)56(37-12-4-3-5-13-37)38-25-20-34(21-26-38)35-22-27-39(28-23-35)57-48-19-9-16-45-51(48)52-49(57)31-24-36-11-8-15-43(50(36)52)44-17-10-32-55-53(44)45;1-3-12-34(13-4-1)47(35-14-5-2-6-15-35)36-26-21-31(22-27-36)32-23-28-37(29-24-32)48-42-20-10-19-41-39-17-8-7-16-38(39)40-18-9-11-33-25-30-43(48)46(44(33)40)45(41)42/h3-33H,1-2H3;1-30H
InChIKeyVNGMABWZYRNBRT-UHFFFAOYSA-N
MW1338.67 g/mol
LogP27.14
Rot. Bonds10

About 4-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-N,N-diphenylaniline;N-[4-[4-(9,23-diazahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaen-23-yl)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine

4-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-N,N-diphenylaniline;N-[4-[4-(9,23-diazahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaen-23-yl)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine (PubChem CID 161345718) has the molecular formula C100H67N5 and a molecular weight of 1338.67 g/mol. Its IUPAC name is 4-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-N,N-diphenylaniline;N-[4-[4-(9,23-diazahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaen-23-yl)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine.

Molecular Properties

Compound Name4-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-N,N-diphenylaniline;N-[4-[4-(9,23-diazahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaen-23-yl)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
PubChem CID161345718
Molecular FormulaC100H67N5
Molecular Weight1338.67 g/mol
Exact Mass1337.54
IUPAC Name4-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-N,N-diphenylaniline;N-[4-[4-(9,23-diazahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaen-23-yl)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(-n5c6cccc7c6c6c8c(cccc8ccc65)-c5cccnc5-7)cc4)cc3)cc21.c1ccc(N(c2ccccc2)c2ccc(-c3ccc(-n4c5cccc6c5c5c7c(cccc7ccc54)-c4ccccc4-6)cc3)cc2)cc1
InChIInChI=1S/C54H37N3.C46H30N2/c1-54(2)46-18-7-6-14-41(46)42-30-29-40(33-47(42)54)56(37-12-4-3-5-13-37)38-25-20-34(21-26-38)35-22-27-39(28-23-35)57-48-19-9-16-45-51(48)52-49(57)31-24-36-11-8-15-43(50(36)52)44-17-10-32-55-53(44)45;1-3-12-34(13-4-1)47(35-14-5-2-6-15-35)36-26-21-31(22-27-36)32-23-28-37(29-24-32)48-42-20-10-19-41-39-17-8-7-16-38(39)40-18-9-11-33-25-30-43(48)46(44(33)40)45(41)42/h3-33H,1-2H3;1-30H
InChIKeyVNGMABWZYRNBRT-UHFFFAOYSA-N
XLogP27.14
TPSA29.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001338.67
LogP ≤ 527.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-N,N-diphenylaniline;N-[4-[4-(9,23-diazahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaen-23-yl)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine with MolForge

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Related Compounds

9,9-dimethyl-N-[4-[4-(11-oxa-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaen-30-yl)phenyl]phenyl]-N-phenylfluoren-2-amine;4-[4-(11-oxa-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaen-30-yl)phenyl]-N,N-diphenylaniline
CID 160841471
9,9-dimethyl-N-[4-(1-phenylbenzo[c]carbazol-7-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 177101254
N-[4-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine
CID 90128462
9,9-dimethyl-N-[4-(11-naphthalen-2-ylbenzo[c]carbazol-7-yl)phenyl]-N-(3-phenylphenyl)fluoren-2-amine
CID 177100908
4-N-[9,9-dimethyl-7-[15-(4-phenylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl]fluoren-2-yl]-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine
CID 90148476
9,9-dimethyl-N-phenyl-N-[4-(18-thia-6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1,3,5(17),7(16),8,10(15),11,13-octaen-6-yl)phenyl]fluoren-2-amine
CID 158567937
N-[4-[3-(9-azahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-9-yl)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 164845717
9,9-dimethyl-N-[6-(1-naphthalen-1-ylbenzo[c]carbazol-7-yl)naphthalen-2-yl]-N-(4-phenylphenyl)fluoren-2-amine
CID 177100989
N-(9,9-dimethylfluoren-2-yl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]quinolin-6-amine
CID 129201041
N-(4-benzo[c]carbazol-7-ylphenyl)-9,9-dimethyl-N-phenylfluoren-2-amine
CID 168771532
N-[4-[15-(4-fluorophenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 90148448
9,9-dimethyl-7-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)-N,N-bis(4-phenylphenyl)fluoren-2-amine
CID 90148446

Frequently Asked Questions

What is the IUPAC name of 4-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-N,N-diphenylaniline;N-[4-[4-(9,23-diazahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaen-23-yl)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine?
The IUPAC name of 4-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-N,N-diphenylaniline;N-[4-[4-(9,23-diazahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaen-23-yl)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine (CID 161345718) is 4-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-N,N-diphenylaniline;N-[4-[4-(9,23-diazahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaen-23-yl)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine.
What is the SMILES notation for 4-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-N,N-diphenylaniline;N-[4-[4-(9,23-diazahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaen-23-yl)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine?
The canonical SMILES for 4-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-N,N-diphenylaniline;N-[4-[4-(9,23-diazahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaen-23-yl)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(-n5c6cccc7c6c6c8c(cccc8ccc65)-c5cccnc5-7)cc4)cc3)cc21.c1ccc(N(c2ccccc2)c2ccc(-c3ccc(-n4c5cccc6c5c5c7c(cccc7ccc54)-c4ccccc4-6)cc3)cc2)cc1.
What is the InChIKey of 4-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-N,N-diphenylaniline;N-[4-[4-(9,23-diazahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaen-23-yl)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine?
The InChIKey is VNGMABWZYRNBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37N3.C46H30N2/c1-54(2)46-18-7-6-14-41(46)42-30-29-40(33-47(42)54)56(37-12-4-3-5-13-37)38-25-20-34(21-26-38)35-22-27-39(28-23-35)57-48-19-9-16-45-51(48)52-49(57)31-24-36-11-8-15-43(50(36)52)44-17-10-32-55-53(44)45;1-3-12-34(13-4-1)47(35-14-5-2-6-15-35)36-26-21-31(22-27-36)32-23-28-37(29-24-32)48-42-20-10-19-41-39-17-8-7-16-38(39)40-18-9-11-33-25-30-43(48)46(44(33)40)45(41)42/h3-33H,1-2H3;1-30H.
What are the key properties of 4-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-N,N-diphenylaniline;N-[4-[4-(9,23-diazahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaen-23-yl)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine?
4-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-N,N-diphenylaniline;N-[4-[4-(9,23-diazahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaen-23-yl)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine has a molecular weight of 1338.67 g/mol, XLogP of 27.14, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-N,N-diphenylaniline;N-[4-[4-(9,23-diazahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14,16,18(22),19-undecaen-23-yl)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine is sourced from PubChem (CID 161345718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).