14-cyclohexa-1,5-dien-1-yl-18-ethenyl-24,24-dimethyl-3-(4-phenylphenyl)-19-[(Z)-prop-1-enyl]-3,14,17-triazahexacyclo[11.11.0.02,10.04,9.015,23.016,20]tetracosa-1(13),2(10),4,6,8,11,15(23),16(20),18,21-decaene

C46H39N3 — CID 145243548

IUPAC14-cyclohexa-1,5-dien-1-yl-18-ethenyl-24,24-dimethyl-3-(4-phenylphenyl)-19-[(Z)-prop-1-enyl]-3,14,17-triazahexacyclo[11.11.0.02,10.04,9.015,23.016,20]tetracosa-1(13),2(10),4,6,8,11,15(23),16(20),18,21-decaene
SMILESC=Cc1[nH]c2c3c(ccc2c1/C=C\C)C(C)(C)c1c(ccc2c4ccccc4n(-c4ccc(-c5ccccc5)cc4)c12)N3C1=CCCC=C1
InChIInChI=1S/C46H39N3/c1-5-15-34-36-26-28-38-45(43(36)47-39(34)6-2)49(32-18-11-8-12-19-32)41-29-27-37-35-20-13-14-21-40(35)48(44(37)42(41)46(38,3)4)33-24-22-31(23-25-33)30-16-9-7-10-17-30/h5-7,9-11,13-29,47H,2,8,12H2,1,3-4H3/b15-5-
InChIKeyZPKXRNIIAFBVMS-WCSRMQSCSA-N
MW633.84 g/mol
LogP12.62
Rot. Bonds5

About 14-cyclohexa-1,5-dien-1-yl-18-ethenyl-24,24-dimethyl-3-(4-phenylphenyl)-19-[(Z)-prop-1-enyl]-3,14,17-triazahexacyclo[11.11.0.02,10.04,9.015,23.016,20]tetracosa-1(13),2(10),4,6,8,11,15(23),16(20),18,21-decaene

14-cyclohexa-1,5-dien-1-yl-18-ethenyl-24,24-dimethyl-3-(4-phenylphenyl)-19-[(Z)-prop-1-enyl]-3,14,17-triazahexacyclo[11.11.0.02,10.04,9.015,23.016,20]tetracosa-1(13),2(10),4,6,8,11,15(23),16(20),18,21-decaene (PubChem CID 145243548) has the molecular formula C46H39N3 and a molecular weight of 633.84 g/mol. Its IUPAC name is 14-cyclohexa-1,5-dien-1-yl-18-ethenyl-24,24-dimethyl-3-(4-phenylphenyl)-19-[(Z)-prop-1-enyl]-3,14,17-triazahexacyclo[11.11.0.02,10.04,9.015,23.016,20]tetracosa-1(13),2(10),4,6,8,11,15(23),16(20),18,21-decaene.

Molecular Properties

Compound Name14-cyclohexa-1,5-dien-1-yl-18-ethenyl-24,24-dimethyl-3-(4-phenylphenyl)-19-[(Z)-prop-1-enyl]-3,14,17-triazahexacyclo[11.11.0.02,10.04,9.015,23.016,20]tetracosa-1(13),2(10),4,6,8,11,15(23),16(20),18,21-decaene
PubChem CID145243548
Molecular FormulaC46H39N3
Molecular Weight633.84 g/mol
Exact Mass633.31
IUPAC Name14-cyclohexa-1,5-dien-1-yl-18-ethenyl-24,24-dimethyl-3-(4-phenylphenyl)-19-[(Z)-prop-1-enyl]-3,14,17-triazahexacyclo[11.11.0.02,10.04,9.015,23.016,20]tetracosa-1(13),2(10),4,6,8,11,15(23),16(20),18,21-decaene
SMILESC=Cc1[nH]c2c3c(ccc2c1/C=C\C)C(C)(C)c1c(ccc2c4ccccc4n(-c4ccc(-c5ccccc5)cc4)c12)N3C1=CCCC=C1
InChIInChI=1S/C46H39N3/c1-5-15-34-36-26-28-38-45(43(36)47-39(34)6-2)49(32-18-11-8-12-19-32)41-29-27-37-35-20-13-14-21-40(35)48(44(37)42(41)46(38,3)4)33-24-22-31(23-25-33)30-16-9-7-10-17-30/h5-7,9-11,13-29,47H,2,8,12H2,1,3-4H3/b15-5-
InChIKeyZPKXRNIIAFBVMS-WCSRMQSCSA-N
XLogP12.62
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.84
LogP ≤ 512.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 14-cyclohexa-1,5-dien-1-yl-18-ethenyl-24,24-dimethyl-3-(4-phenylphenyl)-19-[(Z)-prop-1-enyl]-3,14,17-triazahexacyclo[11.11.0.02,10.04,9.015,23.016,20]tetracosa-1(13),2(10),4,6,8,11,15(23),16(20),18,21-decaene with MolForge

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Related Compounds

16,16-dimethyl-2-phenyl-19-(4-phenylphenyl)-2,5,19-triazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene
CID 126567951
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-19-ethenyl-14,14,24,24-tetramethyl-18-[(Z)-prop-1-enyl]-3,17-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,20]tetracosa-1(13),2(10),4,6,8,11,15(23),16(20),18,21-decaene
CID 145243656
12-[4-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-2-yl]phenyl]-11-phenylindolo[2,3-a]carbazole
CID 144788021
3-(9-cyclohexa-1,5-dien-1-ylcarbazol-3-yl)-6-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole
CID 123699580
16,16-dimethyl-19-(4-phenylphenyl)-2-oxa-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene
CID 126567930
12-(4-cyclohexa-1,5-dien-1-ylphenyl)-11-phenylindolo[2,3-a]carbazole
CID 146390187
5-cyclopenta-1,4-dien-1-yl-2,2,16,16-tetramethyl-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene
CID 126566268
2-[4-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)phenyl]-12,12-dimethyl-11-phenylindeno[2,1-a]carbazole
CID 67473689
2-ethenyl-1,10-diphenyl-3-[(Z)-prop-1-enyl]pyrrolo[2,3-a]carbazole
CID 138736833
N-(4-carbazol-9-ylphenyl)-N-[4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-4-phenylaniline
CID 66585182
13-cyclohexa-1,5-dien-1-yl-2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-8,8-dimethyl-5-phenylindolo[2,3-c]acridine
CID 155356618
3-(9-cyclohexa-1,5-dien-1-ylcarbazol-3-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 149407778

Frequently Asked Questions

What is the IUPAC name of 14-cyclohexa-1,5-dien-1-yl-18-ethenyl-24,24-dimethyl-3-(4-phenylphenyl)-19-[(Z)-prop-1-enyl]-3,14,17-triazahexacyclo[11.11.0.02,10.04,9.015,23.016,20]tetracosa-1(13),2(10),4,6,8,11,15(23),16(20),18,21-decaene?
The IUPAC name of 14-cyclohexa-1,5-dien-1-yl-18-ethenyl-24,24-dimethyl-3-(4-phenylphenyl)-19-[(Z)-prop-1-enyl]-3,14,17-triazahexacyclo[11.11.0.02,10.04,9.015,23.016,20]tetracosa-1(13),2(10),4,6,8,11,15(23),16(20),18,21-decaene (CID 145243548) is 14-cyclohexa-1,5-dien-1-yl-18-ethenyl-24,24-dimethyl-3-(4-phenylphenyl)-19-[(Z)-prop-1-enyl]-3,14,17-triazahexacyclo[11.11.0.02,10.04,9.015,23.016,20]tetracosa-1(13),2(10),4,6,8,11,15(23),16(20),18,21-decaene.
What is the SMILES notation for 14-cyclohexa-1,5-dien-1-yl-18-ethenyl-24,24-dimethyl-3-(4-phenylphenyl)-19-[(Z)-prop-1-enyl]-3,14,17-triazahexacyclo[11.11.0.02,10.04,9.015,23.016,20]tetracosa-1(13),2(10),4,6,8,11,15(23),16(20),18,21-decaene?
The canonical SMILES for 14-cyclohexa-1,5-dien-1-yl-18-ethenyl-24,24-dimethyl-3-(4-phenylphenyl)-19-[(Z)-prop-1-enyl]-3,14,17-triazahexacyclo[11.11.0.02,10.04,9.015,23.016,20]tetracosa-1(13),2(10),4,6,8,11,15(23),16(20),18,21-decaene is C=Cc1[nH]c2c3c(ccc2c1/C=C\C)C(C)(C)c1c(ccc2c4ccccc4n(-c4ccc(-c5ccccc5)cc4)c12)N3C1=CCCC=C1.
What is the InChIKey of 14-cyclohexa-1,5-dien-1-yl-18-ethenyl-24,24-dimethyl-3-(4-phenylphenyl)-19-[(Z)-prop-1-enyl]-3,14,17-triazahexacyclo[11.11.0.02,10.04,9.015,23.016,20]tetracosa-1(13),2(10),4,6,8,11,15(23),16(20),18,21-decaene?
The InChIKey is ZPKXRNIIAFBVMS-WCSRMQSCSA-N. The full InChI is InChI=1S/C46H39N3/c1-5-15-34-36-26-28-38-45(43(36)47-39(34)6-2)49(32-18-11-8-12-19-32)41-29-27-37-35-20-13-14-21-40(35)48(44(37)42(41)46(38,3)4)33-24-22-31(23-25-33)30-16-9-7-10-17-30/h5-7,9-11,13-29,47H,2,8,12H2,1,3-4H3/b15-5-.
What are the key properties of 14-cyclohexa-1,5-dien-1-yl-18-ethenyl-24,24-dimethyl-3-(4-phenylphenyl)-19-[(Z)-prop-1-enyl]-3,14,17-triazahexacyclo[11.11.0.02,10.04,9.015,23.016,20]tetracosa-1(13),2(10),4,6,8,11,15(23),16(20),18,21-decaene?
14-cyclohexa-1,5-dien-1-yl-18-ethenyl-24,24-dimethyl-3-(4-phenylphenyl)-19-[(Z)-prop-1-enyl]-3,14,17-triazahexacyclo[11.11.0.02,10.04,9.015,23.016,20]tetracosa-1(13),2(10),4,6,8,11,15(23),16(20),18,21-decaene has a molecular weight of 633.84 g/mol, XLogP of 12.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-cyclohexa-1,5-dien-1-yl-18-ethenyl-24,24-dimethyl-3-(4-phenylphenyl)-19-[(Z)-prop-1-enyl]-3,14,17-triazahexacyclo[11.11.0.02,10.04,9.015,23.016,20]tetracosa-1(13),2(10),4,6,8,11,15(23),16(20),18,21-decaene is sourced from PubChem (CID 145243548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).