5-[6-[11-[(3Z)-hexa-1,3,5-trien-2-yl]tetracen-5-yl]naphthalen-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

C53H34N2 — CID 155394224

IUPAC5-[6-[11-[(3Z)-hexa-1,3,5-trien-2-yl]tetracen-5-yl]naphthalen-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
SMILESC=C/C=C\C(=C)c1c2ccccc2cc2c(-c3ccc4cc(-c5ccc6c(c5)c5ccccc5n5c7ccccc7nc65)ccc4c3)c3ccccc3cc12
InChIInChI=1S/C53H34N2/c1-3-4-13-33(2)51-41-16-7-5-14-38(41)32-47-46(51)31-39-15-6-8-17-42(39)52(47)40-25-24-34-28-35(22-23-36(34)29-40)37-26-27-44-45(30-37)43-18-9-11-20-49(43)55-50-21-12-10-19-48(50)54-53(44)55/h3-32H,1-2H2/b13-4-
InChIKeyVUIULYXPCZTAHK-PQMHYQBVSA-N
MW698.87 g/mol
LogP14.50
Rot. Bonds5

About 5-[6-[11-[(3Z)-hexa-1,3,5-trien-2-yl]tetracen-5-yl]naphthalen-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

5-[6-[11-[(3Z)-hexa-1,3,5-trien-2-yl]tetracen-5-yl]naphthalen-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (PubChem CID 155394224) has the molecular formula C53H34N2 and a molecular weight of 698.87 g/mol. Its IUPAC name is 5-[6-[11-[(3Z)-hexa-1,3,5-trien-2-yl]tetracen-5-yl]naphthalen-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.

Molecular Properties

Compound Name5-[6-[11-[(3Z)-hexa-1,3,5-trien-2-yl]tetracen-5-yl]naphthalen-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
PubChem CID155394224
Molecular FormulaC53H34N2
Molecular Weight698.87 g/mol
Exact Mass698.27
IUPAC Name5-[6-[11-[(3Z)-hexa-1,3,5-trien-2-yl]tetracen-5-yl]naphthalen-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
SMILESC=C/C=C\C(=C)c1c2ccccc2cc2c(-c3ccc4cc(-c5ccc6c(c5)c5ccccc5n5c7ccccc7nc65)ccc4c3)c3ccccc3cc12
InChIInChI=1S/C53H34N2/c1-3-4-13-33(2)51-41-16-7-5-14-38(41)32-47-46(51)31-39-15-6-8-17-42(39)52(47)40-25-24-34-28-35(22-23-36(34)29-40)37-26-27-44-45(30-37)43-18-9-11-20-49(43)55-50-21-12-10-19-48(50)54-53(44)55/h3-32H,1-2H2/b13-4-
InChIKeyVUIULYXPCZTAHK-PQMHYQBVSA-N
XLogP14.50
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.87
LogP ≤ 514.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-[3-(10-naphthalen-2-yl-2-phenylanthracen-9-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 58037629
10-(11-phenyltetracen-5-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58037765
10-[6-(6-naphthalen-2-ylnaphthalen-2-yl)naphthalen-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58037984
14-(9,10-dinaphthalen-2-ylanthracen-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 89391817
5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene-11-carbonitrile
CID 88553256
18-naphthalen-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene
CID 58038042
4-(5-dinaphthalen-2-ylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 158866221
10-(9,10-dinaphthalen-2-ylanthracen-2-yl)-3,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 58038018
6-(9,10-dinaphthalen-2-ylanthracen-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11,13,15,18,20,22,24-dodecaene
CID 58281866
13-(6-diphenylphosphorylnaphthalen-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
CID 134453891
5-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene
CID 129128173
13-diphenylphosphoryl-21-phenyl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 134336789

Frequently Asked Questions

What is the IUPAC name of 5-[6-[11-[(3Z)-hexa-1,3,5-trien-2-yl]tetracen-5-yl]naphthalen-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
The IUPAC name of 5-[6-[11-[(3Z)-hexa-1,3,5-trien-2-yl]tetracen-5-yl]naphthalen-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (CID 155394224) is 5-[6-[11-[(3Z)-hexa-1,3,5-trien-2-yl]tetracen-5-yl]naphthalen-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.
What is the SMILES notation for 5-[6-[11-[(3Z)-hexa-1,3,5-trien-2-yl]tetracen-5-yl]naphthalen-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
The canonical SMILES for 5-[6-[11-[(3Z)-hexa-1,3,5-trien-2-yl]tetracen-5-yl]naphthalen-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is C=C/C=C\C(=C)c1c2ccccc2cc2c(-c3ccc4cc(-c5ccc6c(c5)c5ccccc5n5c7ccccc7nc65)ccc4c3)c3ccccc3cc12.
What is the InChIKey of 5-[6-[11-[(3Z)-hexa-1,3,5-trien-2-yl]tetracen-5-yl]naphthalen-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
The InChIKey is VUIULYXPCZTAHK-PQMHYQBVSA-N. The full InChI is InChI=1S/C53H34N2/c1-3-4-13-33(2)51-41-16-7-5-14-38(41)32-47-46(51)31-39-15-6-8-17-42(39)52(47)40-25-24-34-28-35(22-23-36(34)29-40)37-26-27-44-45(30-37)43-18-9-11-20-49(43)55-50-21-12-10-19-48(50)54-53(44)55/h3-32H,1-2H2/b13-4-.
What are the key properties of 5-[6-[11-[(3Z)-hexa-1,3,5-trien-2-yl]tetracen-5-yl]naphthalen-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
5-[6-[11-[(3Z)-hexa-1,3,5-trien-2-yl]tetracen-5-yl]naphthalen-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene has a molecular weight of 698.87 g/mol, XLogP of 14.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[11-[(3Z)-hexa-1,3,5-trien-2-yl]tetracen-5-yl]naphthalen-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is sourced from PubChem (CID 155394224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).