9-[(2Z)-2-[(3E)-1,1-dimethyl-6-naphthalen-1-yl-3-prop-2-enylideneinden-2-ylidene]ethyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene

C50H37N — CID 145280720

IUPAC9-[(2Z)-2-[(3E)-1,1-dimethyl-6-naphthalen-1-yl-3-prop-2-enylideneinden-2-ylidene]ethyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
SMILESC=C/C=C1C(=C/Cn2c3ccccc3c3c4c5ccccc5ccc4c4ccccc4c32)\C(C)(C)c2cc(-c3cccc4ccccc34)ccc2\1
InChIInChI=1S/C50H37N/c1-4-14-39-40-27-26-34(36-23-13-17-32-15-5-7-18-35(32)36)31-45(40)50(2,3)44(39)29-30-51-46-24-12-11-22-43(46)48-47-37-19-8-6-16-33(37)25-28-41(47)38-20-9-10-21-42(38)49(48)51/h4-29,31H,1,30H2,2-3H3/b39-14-,44-29+
InChIKeyGHIPQNJWXNHQQK-ZFPKFUGFSA-N
MW651.85 g/mol
LogP13.56
Rot. Bonds4

About 9-[(2Z)-2-[(3E)-1,1-dimethyl-6-naphthalen-1-yl-3-prop-2-enylideneinden-2-ylidene]ethyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene

9-[(2Z)-2-[(3E)-1,1-dimethyl-6-naphthalen-1-yl-3-prop-2-enylideneinden-2-ylidene]ethyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene (PubChem CID 145280720) has the molecular formula C50H37N and a molecular weight of 651.85 g/mol. Its IUPAC name is 9-[(2Z)-2-[(3E)-1,1-dimethyl-6-naphthalen-1-yl-3-prop-2-enylideneinden-2-ylidene]ethyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene.

Molecular Properties

Compound Name9-[(2Z)-2-[(3E)-1,1-dimethyl-6-naphthalen-1-yl-3-prop-2-enylideneinden-2-ylidene]ethyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
PubChem CID145280720
Molecular FormulaC50H37N
Molecular Weight651.85 g/mol
Exact Mass651.29
IUPAC Name9-[(2Z)-2-[(3E)-1,1-dimethyl-6-naphthalen-1-yl-3-prop-2-enylideneinden-2-ylidene]ethyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
SMILESC=C/C=C1C(=C/Cn2c3ccccc3c3c4c5ccccc5ccc4c4ccccc4c32)\C(C)(C)c2cc(-c3cccc4ccccc34)ccc2\1
InChIInChI=1S/C50H37N/c1-4-14-39-40-27-26-34(36-23-13-17-32-15-5-7-18-35(32)36)31-45(40)50(2,3)44(39)29-30-51-46-24-12-11-22-43(46)48-47-37-19-8-6-16-33(37)25-28-41(47)38-20-9-10-21-42(38)49(48)51/h4-29,31H,1,30H2,2-3H3/b39-14-,44-29+
InChIKeyGHIPQNJWXNHQQK-ZFPKFUGFSA-N
XLogP13.56
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.85
LogP ≤ 513.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9-[(2Z)-2-[(3E)-1,1-dimethyl-6-naphthalen-1-yl-3-prop-2-enylideneinden-2-ylidene]ethyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene with MolForge

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Related Compounds

19-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;19-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 159812183
5-[4-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)naphthalen-1-yl]benzo[c]phenanthrene
CID 58569538
12-(7-fluoranthen-3-yl-9,9-dimethylfluoren-2-yl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
CID 58569298
7-[4-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)naphthalen-1-yl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene
CID 58569114
6-[5-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)naphthalen-1-yl]chrysene
CID 58569105
5-[3-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)phenyl]benzo[c]phenanthrene
CID 58569078
3-[7-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-2-yl]benzo[e]pyrene
CID 123750058
6,6,12,12-tetramethyl-2-[6-(4-naphthalen-1-ylphenyl)pyren-1-yl]indeno[1,2-b]fluorene
CID 59390161
N-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)phenyl]-9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)fluoren-2-amine
CID 140913703
3-[4-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)phenyl]fluoranthene
CID 58569433
tris(1-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)pyrene);tris(1-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)pyrene)
CID 159354982
3-(7-chrysen-3-yl-9,9-dimethylfluoren-2-yl)perylene
CID 123741109

Frequently Asked Questions

What is the IUPAC name of 9-[(2Z)-2-[(3E)-1,1-dimethyl-6-naphthalen-1-yl-3-prop-2-enylideneinden-2-ylidene]ethyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?
The IUPAC name of 9-[(2Z)-2-[(3E)-1,1-dimethyl-6-naphthalen-1-yl-3-prop-2-enylideneinden-2-ylidene]ethyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene (CID 145280720) is 9-[(2Z)-2-[(3E)-1,1-dimethyl-6-naphthalen-1-yl-3-prop-2-enylideneinden-2-ylidene]ethyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene.
What is the SMILES notation for 9-[(2Z)-2-[(3E)-1,1-dimethyl-6-naphthalen-1-yl-3-prop-2-enylideneinden-2-ylidene]ethyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?
The canonical SMILES for 9-[(2Z)-2-[(3E)-1,1-dimethyl-6-naphthalen-1-yl-3-prop-2-enylideneinden-2-ylidene]ethyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene is C=C/C=C1C(=C/Cn2c3ccccc3c3c4c5ccccc5ccc4c4ccccc4c32)\C(C)(C)c2cc(-c3cccc4ccccc34)ccc2\1.
What is the InChIKey of 9-[(2Z)-2-[(3E)-1,1-dimethyl-6-naphthalen-1-yl-3-prop-2-enylideneinden-2-ylidene]ethyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?
The InChIKey is GHIPQNJWXNHQQK-ZFPKFUGFSA-N. The full InChI is InChI=1S/C50H37N/c1-4-14-39-40-27-26-34(36-23-13-17-32-15-5-7-18-35(32)36)31-45(40)50(2,3)44(39)29-30-51-46-24-12-11-22-43(46)48-47-37-19-8-6-16-33(37)25-28-41(47)38-20-9-10-21-42(38)49(48)51/h4-29,31H,1,30H2,2-3H3/b39-14-,44-29+.
What are the key properties of 9-[(2Z)-2-[(3E)-1,1-dimethyl-6-naphthalen-1-yl-3-prop-2-enylideneinden-2-ylidene]ethyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?
9-[(2Z)-2-[(3E)-1,1-dimethyl-6-naphthalen-1-yl-3-prop-2-enylideneinden-2-ylidene]ethyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene has a molecular weight of 651.85 g/mol, XLogP of 13.56, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2Z)-2-[(3E)-1,1-dimethyl-6-naphthalen-1-yl-3-prop-2-enylideneinden-2-ylidene]ethyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene is sourced from PubChem (CID 145280720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).