5-[4-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6,8,10,13,15,17,19,21,23,25,27-tridecaene

C46H31N3 — CID 118330738

IUPAC5-[4-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6,8,10,13,15,17,19,21,23,25,27-tridecaene
SMILESCC1(C)c2ccccc2-c2cc(-c3ccnc(-n4c5ccccc5c5cc6cc7c8ccccc8c8ccccc8n7c6cc54)c3)ccc21
InChIInChI=1S/C46H31N3/c1-46(2)38-16-8-5-12-32(38)36-23-28(19-20-39(36)46)29-21-22-47-45(26-29)49-41-18-10-7-15-35(41)37-24-30-25-43-34-14-4-3-11-31(34)33-13-6-9-17-40(33)48(43)42(30)27-44(37)49/h3-27H,1-2H3
InChIKeyINVKMQHFTNSRFW-UHFFFAOYSA-N
MW625.78 g/mol
LogP11.86
Rot. Bonds2

About 5-[4-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6,8,10,13,15,17,19,21,23,25,27-tridecaene

5-[4-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6,8,10,13,15,17,19,21,23,25,27-tridecaene (PubChem CID 118330738) has the molecular formula C46H31N3 and a molecular weight of 625.78 g/mol. Its IUPAC name is 5-[4-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6,8,10,13,15,17,19,21,23,25,27-tridecaene.

Molecular Properties

Compound Name5-[4-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6,8,10,13,15,17,19,21,23,25,27-tridecaene
PubChem CID118330738
Molecular FormulaC46H31N3
Molecular Weight625.78 g/mol
Exact Mass625.25
IUPAC Name5-[4-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6,8,10,13,15,17,19,21,23,25,27-tridecaene
SMILESCC1(C)c2ccccc2-c2cc(-c3ccnc(-n4c5ccccc5c5cc6cc7c8ccccc8c8ccccc8n7c6cc54)c3)ccc21
InChIInChI=1S/C46H31N3/c1-46(2)38-16-8-5-12-32(38)36-23-28(19-20-39(36)46)29-21-22-47-45(26-29)49-41-18-10-7-15-35(41)37-24-30-25-43-34-14-4-3-11-31(34)33-13-6-9-17-40(33)48(43)42(30)27-44(37)49/h3-27H,1-2H3
InChIKeyINVKMQHFTNSRFW-UHFFFAOYSA-N
XLogP11.86
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.78
LogP ≤ 511.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[4-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6,8,10,13,15,17,19,21,23,25,27-tridecaene with MolForge

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Related Compounds

26-[4-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-2,9,26-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene
CID 90432946
26-[6-[3-(9,9-dimethylfluoren-2-yl)phenyl]pyrimidin-4-yl]-2,26-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene
CID 90432720
26-[4-[3-(4-phenylphenyl)phenyl]-2-pyridinyl]-2,26-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene
CID 90432708
5-[5-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 118502384
5-[2-(9,9-dimethylfluoren-3-yl)quinazolin-4-yl]benzo[b]carbazole
CID 139361545
7,7-dimethyl-5-[4-phenyl-6-(4-phenylphenyl)-2-pyridinyl]indeno[2,1-b]carbazole
CID 130209425
9-[2,6-bis[3-(9,9-dimethylfluoren-3-yl)carbazol-9-yl]-3-pyridinyl]-3-(9,9-dimethylfluoren-3-yl)carbazole
CID 126632452
12-[3-(9,9-dimethylfluoren-3-yl)phenyl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene
CID 118331088
4-[9-[3-(9,9-dimethylfluoren-2-yl)phenyl]carbazol-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;4-[9-[3-(9,9-dimethylfluoren-3-yl)phenyl]carbazol-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;4-[9-[6-(9,9-dimethylfluoren-2-yl)-2-pyridinyl]carbazol-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;4-[9-[6-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]carbazol-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;4-[9-(3-triphenylen-2-ylphenyl)carbazol-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;4-[9-(6-triphenylen-2-yl-2-pyridinyl)carbazol-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 159986291
12-[6-[3-(9,9-dimethylfluoren-2-yl)phenyl]pyrimidin-4-yl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene
CID 118331195
7-[5-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-[1]benzothiolo[2,3-b]carbazole
CID 118503125
11-(6-carbazol-9-yl-2-pyridinyl)-1,11-diazaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-2,4(12),5,7,9,13,15,17,19,21,23,25,27-tridecaene
CID 118330824

Frequently Asked Questions

What is the IUPAC name of 5-[4-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6,8,10,13,15,17,19,21,23,25,27-tridecaene?
The IUPAC name of 5-[4-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6,8,10,13,15,17,19,21,23,25,27-tridecaene (CID 118330738) is 5-[4-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6,8,10,13,15,17,19,21,23,25,27-tridecaene.
What is the SMILES notation for 5-[4-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6,8,10,13,15,17,19,21,23,25,27-tridecaene?
The canonical SMILES for 5-[4-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6,8,10,13,15,17,19,21,23,25,27-tridecaene is CC1(C)c2ccccc2-c2cc(-c3ccnc(-n4c5ccccc5c5cc6cc7c8ccccc8c8ccccc8n7c6cc54)c3)ccc21.
What is the InChIKey of 5-[4-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6,8,10,13,15,17,19,21,23,25,27-tridecaene?
The InChIKey is INVKMQHFTNSRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N3/c1-46(2)38-16-8-5-12-32(38)36-23-28(19-20-39(36)46)29-21-22-47-45(26-29)49-41-18-10-7-15-35(41)37-24-30-25-43-34-14-4-3-11-31(34)33-13-6-9-17-40(33)48(43)42(30)27-44(37)49/h3-27H,1-2H3.
What are the key properties of 5-[4-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6,8,10,13,15,17,19,21,23,25,27-tridecaene?
5-[4-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6,8,10,13,15,17,19,21,23,25,27-tridecaene has a molecular weight of 625.78 g/mol, XLogP of 11.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6,8,10,13,15,17,19,21,23,25,27-tridecaene is sourced from PubChem (CID 118330738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).